N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 356795
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2c(CNC(=O)CC3NC(=O)CC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c25-17-8-7-14(23-17)10-18(26)21-11-13-4-3-9-20-19(13)24-12-22-15-5-1-2-6-16(15)24/h1-6,9,12,14H,7-8,10-11H2,(H,21,26)(H,23,25)
• InChIKey: DKGMOBBUNOKTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.124352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7363766
• LogD (pH = 7.4): 0.87880987
• Log P: 0.8810382
• 摩尔折射率: 106.1043 cm^3
• 极化性: 37.922832 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.43
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5