2-(2-aminopyrimidin-5-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 759816
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)N
• InChI: InChI=1S/C17H17N5O2/c1-22(2)16(23)13-7-14(10-8-19-17(18)20-9-10)21-15-6-11(24-3)4-5-12(13)15/h4-9H,1-3H3,(H2,18,19,20)
• InChIKey: KPRBLKLUFHAFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-7-methoxy-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.285938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2298069
• LogD (pH = 7.4): 1.2306365
• Log P: 1.230647
• 摩尔折射率: 91.3892 cm^3
• 极化性: 36.28645 Å^3
• 极化表面积: 94.23 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.28
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 3