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

• ChemBase编号: 330193
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C22H25N5/c1-4-16-6-5-7-17(12-16)21-20-19(24-14-25-20)9-11-27(21)13-18-8-10-23-22(26-18)15(2)3/h4-8,10,12,14-15,21H,1,9,11,13H2,2-3H3,(H,24,25)
• InChIKey: DYDCWWHQKBQITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0686429
• LogD (pH = 7.4): 3.9149153
• Log P: 3.964792
• 摩尔折射率: 108.9555 cm^3
• 极化性: 41.5995 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5