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

• ChemBase编号: 858519
• 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)NC1CCCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-13-7-6-10-16(25-13)11-22-19-17-14(2)18(28-21(17)24-12-23-19)20(27)26-15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,26,27)(H,22,23,24)
• InChIKey: DINZJUGHSJUMDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.583465
• LogD (pH = 7.4): 3.5993426
• Log P: 3.5995483
• 摩尔折射率: 112.8619 cm^3
• 极化性: 42.426235 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.98
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5