7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 643913
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12NC(=O)CC(c1ccc(c2)N(C)C)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnc(nc1)c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C22H22N4O/c1-14-5-4-6-15(9-14)22-23-12-16(13-24-22)19-11-21(27)25-20-10-17(26(2)3)7-8-18(19)20/h4-10,12-13,19H,11H2,1-3H3,(H,25,27)
• InChIKey: XFKGZVNMQPSCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.674961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.135476
• LogD (pH = 7.4): 4.1533346
• Log P: 4.1535673
• 摩尔折射率: 120.3747 cm^3
• 极化性: 40.99824 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3