6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 779383
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-14-8-7-9-16(25-14)12-22-19-17-15(2)18(28-20(17)24-13-23-19)21(27)26-10-5-3-4-6-11-26/h7-9,13H,3-6,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: ZWNKPEBLAINICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azepanylcarbonyl)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.302829
• LogD (pH = 7.4): 3.3186834
• Log P: 3.3188887
• 摩尔折射率: 113.4874 cm^3
• 极化性: 42.426266 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.46
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4