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

• ChemBase编号: 445687
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1n(ccc1)C)C2
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-21-8-3-5-15(21)17(23)22-9-6-13-14(11-22)20-16(19-13)12-4-2-7-18-10-12/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,20)
• InChIKey: VWPZRNDCYUAYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(1-methylpyrrole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 5-[(1-methyl-1H-pyrrol-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: 11.44975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5516128
• LogD (pH = 7.4): 0.7179356
• Log P: 0.7205605
• 摩尔折射率: 97.7502 cm^3
• 极化性: 33.203022 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2