2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 662836
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(C(=O)N(Cc2ncccc2)C)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: Nc1ncc(cn1)c1cc(C(=O)N(Cc2ccccn2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H20N6O/c1-14-6-5-8-17-18(21(29)28(2)13-16-7-3-4-9-24-16)10-19(27-20(14)17)15-11-25-22(23)26-12-15/h3-12H,13H2,1-2H3,(H2,23,25,26)
• InChIKey: XQTUTYMSSQPUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.471567
• LogD (pH = 7.4): 2.4897752
• Log P: 2.4900122
• 摩尔折射率: 111.9007 cm^3
• 极化性: 44.255585 Å^3
• 极化表面积: 97.89 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.26
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4