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

• ChemBase编号: 345205
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H17N5O/c1-9-11(6-16-14(19-9)10-2-3-10)15(21)20-5-4-12-13(7-20)18-8-17-12/h6,8,10H,2-5,7H2,1H3,(H,17,18)
• InChIKey: FCFLVHBZXRDOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methylpyrimidine
• 别名: 5-[(2-cyclopropyl-4-methylpyrimidin-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): -0.4436464
• LogD (pH = 7.4): 0.10767969
• Log P: 0.1249268
• 摩尔折射率: 78.5519 cm^3
• 极化性: 29.086393 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: -0.96
• LOG S: -1.76
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2