4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 783710
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H29N5O3S/c1-16-18-20(24-13-17-5-4-10-31-17)26-15-27-22(18)32-19(16)21(29)25-14-23(6-2-3-7-23)28-8-11-30-12-9-28/h4-5,10,15H,2-3,6-9,11-14H2,1H3,(H,25,29)(H,24,26,27)
• InChIKey: AQXMZORQSSCLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2-furylmethyl)amino]-5-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9782891
• LogD (pH = 7.4): 2.9010642
• Log P: 2.9439695
• Molar Refractivity: 125.7226 cm^3
• Polarizability: 47.312897 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.66
• LOG S: -4.41
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 7