2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 706941
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N(C2CCCCCC2)C)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: Nc1ncc(cn1)c1cc(C(=O)N(C2CCCCCC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H27N5O/c1-15-8-7-11-18-19(22(29)28(2)17-9-5-3-4-6-10-17)12-20(27-21(15)18)16-13-25-23(24)26-14-16/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H2,24,25,26)
• InChIKey: KAHDCYYRNJORRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1448193
• LogD (pH = 7.4): 4.1455693
• Log P: 4.145579
• 摩尔折射率: 115.5824 cm^3
• 极化性: 45.894073 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.22
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3