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

• ChemBase编号: 690878
• 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)C)cc(cc2C)C)N1C(CCC1)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)N1CCCC1C)C
• InChI: InChI=1S/C22H24N4O/c1-13-8-14(2)21-18(22(27)26-7-5-6-15(26)3)10-19(25-20(21)9-13)17-11-23-16(4)24-12-17/h8-12,15H,5-7H2,1-4H3
• InChIKey: XHGZZKNKROAXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-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): 3.786652
• LogD (pH = 7.4): 3.7870295
• Log P: 3.7870343
• 摩尔折射率: 106.9462 cm^3
• 极化性: 42.770184 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.62
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2