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

• ChemBase编号: 532376
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(ncc1)C(C)C)c1c(nc[nH]1)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1c1[nH]cnc1C)nc[nH]2)C
• InChI: InChI=1S/C18H23N7/c1-11(2)18-19-6-4-13(24-18)8-25-7-5-14-16(23-10-21-14)17(25)15-12(3)20-9-22-15/h4,6,9-11,17H,5,7-8H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MMEKBSUBBGVEPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.87296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57693624
• LogD (pH = 7.4): 0.9459396
• Log P: 1.0279969
• 摩尔折射率: 96.693 cm^3
• 极化性: 36.64573 Å^3
• 极化表面积: 86.38 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: 2
• Log P: -0.89
• LOG S: -1.2
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4