N-(2-hydroxyethyl)-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 749904
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)CCO)CC
• InChI: InChI=1S/C18H28N4O3S/c1-6-13(9-25-5)21-16-14-12(4)15(26-17(14)20-10-19-16)18(24)22(7-8-23)11(2)3/h10-11,13,23H,6-9H2,1-5H3,(H,19,20,21)
• InChIKey: RUPCGYPMTNHSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.554832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2783275
• LogD (pH = 7.4): 2.2796967
• Log P: 2.279714
• 摩尔折射率: 105.6654 cm^3
• 极化性: 39.56856 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.98
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6