N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 458204
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H23N3O2/c1-13-4-7-19-16(10-13)21(26)17(12-25(19)3)22(27)24-20(15-5-6-15)18-11-14(2)8-9-23-18/h4,7-12,15,20H,5-6H2,1-3H3,(H,24,27)
• InChIKey: UPDLQJNMXCXGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.010446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3216133
• LogD (pH = 7.4): 3.3964372
• Log P: 3.3974879
• 摩尔折射率: 105.7499 cm^3
• 极化性: 39.816563 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4