5-{[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 862246
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c12C(N(Cc3cnc(nc3)c3ncccc3)CCc1[nH]cn2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H22N6/c1-16-5-7-18(8-6-16)22-21-19(27-15-28-21)9-11-29(22)14-17-12-25-23(26-13-17)20-4-2-3-10-24-20/h2-8,10,12-13,15,22H,9,11,14H2,1H3,(H,27,28)
• InChIKey: DQVMTWDSWPBWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(4-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 4-(4-methylphenyl)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.253891
• LogD (pH = 7.4): 3.2256608
• Log P: 3.2891815
• 摩尔折射率: 123.889 cm^3
• 极化性: 43.7926 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.62
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4