N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 751793
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CCc1ccccn1)C
• InChI: InChI=1S/C15H19N5O/c1-20(9-6-11-4-2-3-7-16-11)15(21)14-13-12(5-8-17-14)18-10-19-13/h2-4,7,10,14,17H,5-6,8-9H2,1H3,(H,18,19)
• InChIKey: DKCXIXAYJIDWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6268868
• LogD (pH = 7.4): -0.42067632
• Log P: -0.31420246
• 摩尔折射率: 79.2647 cm^3
• 极化性: 30.65499 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -1.45
• LOG S: -0.05
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4