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

• ChemBase编号: 586975
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C18H17N5O/c1-12-5-6-13(10-20-12)18(24)23-9-7-14-16(22-11-21-14)17(23)15-4-2-3-8-19-15/h2-6,8,10-11,17H,7,9H2,1H3,(H,21,22)
• InChIKey: ISFHQCJIZGTUJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0822735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.020714296
• LogD (pH = 7.4): 0.56101376
• Log P: 0.580881
• 摩尔折射率: 89.2199 cm^3
• 极化性: 33.922344 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -4.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2