N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 788080
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)NC1CC1
• InChI: InChI=1S/C23H26N4O2S/c1-15-18-20(25-14-26-22(18)30-19(15)21(28)27-17-7-8-17)24-13-23(9-11-29-12-10-23)16-5-3-2-4-6-16/h2-6,14,17H,7-13H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: DTNXYJVZMILMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclopropyl-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7372465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4782495
• LogD (pH = 7.4): 3.4797719
• Log P: 3.4797914
• Molar Refractivity: 120.3205 cm^3
• Polarizability: 45.132126 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -5.21
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6