4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 666266
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C2c3c(cc(c(c3)C(=O)N)N3CCCC3)NC(=O)C2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-17-22-11(2)19(24-17)13-9-18(26)23-15-10-16(25-6-4-5-7-25)14(20(21)27)8-12(13)15/h8,10,13H,3-7,9H2,1-2H3,(H2,21,27)(H,22,24)(H,23,26)
• InChIKey: NOBRWKLDPIKHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.153245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23624477
• LogD (pH = 7.4): 0.8481066
• Log P: 0.9804717
• 摩尔折射率: 106.4459 cm^3
• 极化性: 38.72189 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4