N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 445019
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12C(C(=O)NCc3ccc(N4C(=O)CCC4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H21N5O2/c24-15-2-1-9-23(15)13-5-3-12(4-6-13)10-20-18(25)17-16-14(7-8-19-17)21-11-22-16/h3-6,11,17,19H,1-2,7-10H2,(H,20,25)(H,21,22)
• InChIKey: RXCJPTJVFRVBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.88435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5490183
• LogD (pH = 7.4): -0.4098351
• Log P: -0.3099113
• 摩尔折射率: 93.2219 cm^3
• 极化性: 35.71175 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.77
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4