2-(2-aminopyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 582202
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)N)C(=O)N(C)C
• InChI: InChI=1S/C17H17N5O/c1-10-4-5-14-12(6-10)13(16(23)22(2)3)7-15(21-14)11-8-19-17(18)20-9-11/h4-9H,1-3H3,(H2,18,19,20)
• InChIKey: PSIGPEZSPRLFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.303339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9009593
• LogD (pH = 7.4): 1.9017298
• Log P: 1.9017397
• 摩尔折射率: 89.9672 cm^3
• 极化性: 35.55502 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.41
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2