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

• ChemBase编号: 853536
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-5-6-10-25(4)20(26)17-14(3)16-18(22-12-23-19(16)27-17)21-11-15-9-7-8-13(2)24-15/h7-9,12H,5-6,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: HISBCKNVYPJYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-N,5-dimethyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.33179
• LogD (pH = 7.4): 3.3476474
• Log P: 3.347853
• 摩尔折射率: 110.618 cm^3
• 极化性: 41.312 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.0
• LOG S: -4.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5