2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-diethyl-6,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 363466
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(nc(c1)c1cnc(nc1)N(C)C)c(cc(c2)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2C)c1cnc(nc1)N(C)C)CC
• InChI: InChI=1S/C22H27N5O/c1-7-27(8-2)21(28)18-11-19(16-12-23-22(24-13-16)26(5)6)25-20-15(4)9-14(3)10-17(18)20/h9-13H,7-8H2,1-6H3
• InChIKey: CHDJJMQCFFGNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-diethyl-6,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-diethyl-6,8-dimethylquinoline-4-carboxamide
• 别名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N,N-diethyl-6,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0653296
• LogD (pH = 7.4): 4.0657415
• Log P: 4.065747
• 摩尔折射率: 114.2338 cm^3
• 极化性: 44.70436 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: 3.6
• LOG S: -5.02
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5