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

• ChemBase编号: 743729
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopentyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopentyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.733709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.326051
• LogD (pH = 7.4): 3.3274412
• Log P: 3.3274589
• 摩尔折射率: 101.7222 cm^3
• 极化性: 38.20194 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.71
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5