N,N,8-trimethyl-2-{2-[(pyridin-4-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

• ChemBase编号: 604649
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)NCc1ccncc1)c(ccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)NCc1ccncc1)C
• InChI: InChI=1S/C23H22N6O/c1-15-5-4-6-18-19(22(30)29(2)3)11-20(28-21(15)18)17-13-26-23(27-14-17)25-12-16-7-9-24-10-8-16/h4-11,13-14H,12H2,1-3H3,(H,25,26,27)
• InChIKey: AQBXIQKBVDSSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-{2-[(pyridin-4-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-{2-[(pyridin-4-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-{2-[(pyridin-4-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6000988
• LogD (pH = 7.4): 2.7086177
• Log P: 2.7102444
• 摩尔折射率: 117.9163 cm^3
• 极化性: 46.100002 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.43
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5