5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-phenylpyrimidine

• ChemBase编号: 865803
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C17H15N5O/c23-17(22-7-6-14-15(10-22)21-11-20-14)13-8-18-16(19-9-13)12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,20,21)
• InChIKey: PMUFQEDPQFWNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-phenylpyrimidine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-phenylpyrimidine
• 别名: 5-[(2-phenylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48385966
• LogD (pH = 7.4): 1.0350955
• Log P: 1.0523415
• 摩尔折射率: 97.3479 cm^3
• 极化性: 32.84979 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: 0.72
• LOG S: -2.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2