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

• ChemBase编号: 583099
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N(C)C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H18ClN5O/c1-23(2)17(25)14-8-15(11-9-20-18(21-10-11)24(3)4)22-16-7-12(19)5-6-13(14)16/h5-10H,1-4H3
• InChIKey: BMDWWKYKXXVZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 7-chloro-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): 2.9289947
• LogD (pH = 7.4): 2.9293284
• Log P: 2.9293327
• 摩尔折射率: 99.459 cm^3
• 极化性: 39.315903 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: 2.25
• LOG S: -3.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3