7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 580576
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(cn1)c1cc(C(=O)N2CCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H22N4O/c1-13-6-7-17-18(21(26)25-8-4-5-9-25)10-19(24-20(17)14(13)2)16-11-22-15(3)23-12-16/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: IOPNTKWCSMMHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.3763568
• LogD (pH = 7.4): 3.3765373
• Log P: 3.3765397
• 摩尔折射率: 102.5274 cm^3
• 极化性: 40.92422 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4