2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 453550
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)C)N1C(CCC1)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC1C
• InChI: InChI=1S/C22H24N4O/c1-4-21-23-12-16(13-24-21)19-11-18(22(27)26-9-5-6-15(26)3)17-8-7-14(2)10-20(17)25-19/h7-8,10-13,15H,4-6,9H2,1-3H3
• InChIKey: NQPJALYIUJIGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9360433
• LogD (pH = 7.4): 3.9361954
• Log P: 3.9361973
• 摩尔折射率: 106.5319 cm^3
• 极化性: 42.85127 Å^3
• 极化表面积: 58.98 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: 3.3
• LOG S: -4.65
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3