6-chloro-2-[2-(diethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 748517
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N(CC)CC)ccc(c2)Cl
• Canonical SMILES: CCN(c1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)Cl)CC
• InChI: InChI=1S/C20H22ClN5O/c1-5-26(6-2)20-22-11-13(12-23-20)18-10-16(19(27)25(3)4)15-9-14(21)7-8-17(15)24-18/h7-12H,5-6H2,1-4H3
• InChIKey: YFQZXICDBJROCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[2-(diethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-[2-(diethylamino)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 6-chloro-2-[2-(diethylamino)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): 3.6426578
• LogD (pH = 7.4): 3.642945
• Log P: 3.6429486
• 摩尔折射率: 108.9562 cm^3
• 极化性: 42.999428 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.83
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5