N-methyl-N-(pyrazin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 657628
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1cnccn1)C
• InChI: InChI=1S/C13H16N6O/c1-19(7-9-6-14-4-5-15-9)13(20)12-11-10(2-3-16-12)17-8-18-11/h4-6,8,12,16H,2-3,7H2,1H3,(H,17,18)
• InChIKey: UTQFDTQTNWYXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -2.8
• LOG S: -0.1

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.888796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.037222
• LogD (pH = 7.4): -1.8746982
• Log P: -1.7688876
• 摩尔折射率: 72.4084 cm^3
• 极化性: 27.941465 Å^3
• 极化表面积: 86.8 Å^2