2-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 783086
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: OCCN(C(=O)c1cc(nc2c1cccc2)C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H22N4O2/c1-23-9-8-21-19(23)13-24(10-11-25)20(26)16-12-18(14-6-7-14)22-17-5-3-2-4-15(16)17/h2-5,8-9,12,14,25H,6-7,10-11,13H2,1H3
• InChIKey: ZFQFHJUPVHNDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
• 别名: 2-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0027901
• LogD (pH = 7.4): 1.5351255
• Log P: 1.5528029
• 摩尔折射率: 98.9252 cm^3
• 极化性: 38.805553 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6