N-cyclopentyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 743729
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC1CCCC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC1CCCC1)CC
• InChI: InChI=1S/C18H26N4O2S/c1-4-12(9-24-3)21-16-14-11(2)15(25-18(14)20-10-19-16)17(23)22-13-7-5-6-8-13/h10,12-13H,4-9H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: OOIOVNXWMMXRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclopentyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclopentyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.326051
• LogD (pH = 7.4): 3.3274412
• Log P: 3.3274589
• Molar Refractivity: 101.7222 cm^3
• Polarizability: 38.20194 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -4.71
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5