1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 820782
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-21-9-10-24(14)13-20(7-8-20)12-22-19(26)16-11-23(2)17-6-4-3-5-15(17)18(16)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,26)
• InChIKey: IDQZKDQIOUSIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.098996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37538174
• LogD (pH = 7.4): 1.1443813
• Log P: 1.3877395
• 摩尔折射率: 100.2504 cm^3
• 极化性: 37.614906 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5