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

• ChemBase编号: 404142
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c12c(c(sc1ncnc2N(CCc1ncccc1)C)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C21H27N5OS/c1-14(2)8-11-23-20(27)18-15(3)17-19(24-13-25-21(17)28-18)26(4)12-9-16-7-5-6-10-22-16/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,23,27)
• InChIKey: BRXXAJJHJVPXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9046314
• LogD (pH = 7.4): 4.14782
• Log P: 4.1521044
• 摩尔折射率: 114.6126 cm^3
• 极化性: 43.15406 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.56
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7