3-(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile

• ChemBase编号: 610313
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12C(N(Cc3cnc(nc3)C(C)C)CCc1[nH]cn2)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H22N6/c1-14(2)21-23-10-16(11-24-21)12-27-7-6-18-19(26-13-25-18)20(27)17-5-3-4-15(8-17)9-22/h3-5,8,10-11,13-14,20H,6-7,12H2,1-2H3,(H,25,26)
• InChIKey: UABROUWTEPCJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile
• IUPAC传统名: 3-{5-[(2-isopropylpyrimidin-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-{5-[(2-isopropylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.938946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8444597
• LogD (pH = 7.4): 2.7735503
• Log P: 2.8319335
• 摩尔折射率: 105.513 cm^3
• 极化性: 39.89466 Å^3
• 极化表面积: 81.49 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: 0.48
• LOG S: -2.49
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 4