N,N,8-trimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 504138
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1ccccc1)c(ccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C23H20N4O/c1-15-8-7-11-18-19(23(28)27(2)3)12-20(26-21(15)18)17-13-24-22(25-14-17)16-9-5-4-6-10-16/h4-14H,1-3H3
• InChIKey: PRLLRXZDTRPAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3449473
• LogD (pH = 7.4): 4.3449984
• Log P: 4.344999
• 摩尔折射率: 120.7319 cm^3
• 极化性: 44.794636 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.22
• LOG S: -4.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3