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

• ChemBase编号: 851050
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C22H18N4O/c1-26(2)22(27)18-12-20(25-19-11-7-6-10-17(18)19)16-13-23-21(24-14-16)15-8-4-3-5-9-15/h3-14H,1-2H3
• InChIKey: CMCKULJBRLRAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N-dimethyl-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): 3.8451393
• LogD (pH = 7.4): 3.8451915
• Log P: 3.845192
• 摩尔折射率: 115.6907 cm^3
• 极化性: 43.03009 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: 2.72
• LOG S: -4.11
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3