4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(quinolin-5-yl)piperazine-1-carboxamide

• ChemBase编号: 410588
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C19H22N6O/c1-23-9-8-21-18(23)14-24-10-12-25(13-11-24)19(26)22-17-6-2-5-16-15(17)4-3-7-20-16/h2-9H,10-14H2,1H3,(H,22,26)
• InChIKey: GCVNPGQUUBZWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(quinolin-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-(quinolin-5-yl)piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-quinolin-5-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.657988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60779184
• LogD (pH = 7.4): 1.2110559
• Log P: 1.2323827
• 摩尔折射率: 101.1536 cm^3
• 极化性: 39.292397 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.23
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3