2-methyl-5-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine

• ChemBase编号: 531631
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c1-11-7-20-14(9-19-11)17(24)23-6-4-13-15(10-23)22-16(21-13)12-3-2-5-18-8-12/h2-3,5,7-9H,4,6,10H2,1H3,(H,21,22)
• InChIKey: HTQGPJJKJDCFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• 别名: 5-[(5-methylpyrazin-2-yl)carbonyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5900735
• LogD (pH = 7.4): -0.42375004
• Log P: -0.42112514
• 摩尔折射率: 98.1229 cm^3
• 极化性: 33.71793 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.68
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2