2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 319797
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H19N5O/c1-22(2)17(24)14-9-16(21-15-8-6-5-7-13(14)15)12-10-19-18(20-11-12)23(3)4/h5-11H,1-4H3
• InChIKey: QAGQVBJKSCTAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.324895
• LogD (pH = 7.4): 2.325283
• Log P: 2.325288
• 摩尔折射率: 94.6542 cm^3
• 极化性: 37.482227 Å^3
• 极化表面积: 62.22 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: 1.54
• LOG S: -2.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3