N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 595636
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(c2ncccc2)CCC1)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-15(26)23-17-9-10-19-16(13-17)7-8-18(24-19)14-25-12-4-6-21(25)20-5-2-3-11-22-20/h2-3,5,7-11,13,21H,4,6,12,14H2,1H3,(H,23,26)
• InChIKey: KSOWXYYGIVLFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-{2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]quinolin-6-yl}acetamide

理论计算性质

JChem

• Log P: 2.5975058
• 摩尔折射率: 102.0826 cm^3
• 极化性: 40.553566 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.31273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2187068
• LogD (pH = 7.4): 2.4865928

Provided by Chembridge

• Log P: 1.34
• LOG S: -1.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1