5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 753344
• Molecular Formular: C25H33N5O2S
• Molecular Mass: 467.62682
• Monoisotopic Mass: 467.23549632
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c(c3c(s2)ncnc3NCCCN2CCOCC2)C)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H33N5O2S/c1-16-20-22(26-7-2-8-30-9-11-32-12-10-30)28-15-29-24(20)33-21(16)23(31)27-14-17-13-18-3-4-19(17)25(18)5-6-25/h3-4,15,17-19H,2,5-14H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: IVFMYNNTVZBHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-{[3-(4-morpholinyl)propyl]amino}-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.83351696
• LogD (pH = 7.4): 2.2907906
• Log P: 2.4821844
• Molar Refractivity: 134.0588 cm^3
• Polarizability: 50.181583 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.99
• LOG S: -5.18
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8