3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylimidazo[1,2-a]pyrimidine

• ChemBase编号: 428921
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N6O/c1-9-12(20-5-2-4-15-14(20)18-9)13(21)19-6-3-10-11(7-19)17-8-16-10/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
• InChIKey: OFFKDMZPRQPGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylimidazo[1,2-a]pyrimidine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylimidazo[1,2-a]pyrimidine
• 别名: 5-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9559227
• LogD (pH = 7.4): -1.4413412
• Log P: -1.4246782
• 摩尔折射率: 78.4731 cm^3
• 极化性: 28.257486 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1
• 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: -1.95
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1