N-cyclohexyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 429397
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-14-17-19(23-12-15-8-6-7-11-22-15)24-13-25-20(17)28-18(14)21(27)26(2)16-9-4-3-5-10-16/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,23,24,25)
• InChIKey: PNKDIIIRCPXYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-N,5-dimethyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6876242
• LogD (pH = 7.4): 3.6918008
• Log P: 3.6918542
• 摩尔折射率: 113.1671 cm^3
• 极化性: 42.501965 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.94
• LOG S: -5.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5