4-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 752809
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C19H19N7/c1-12(2)17-20-9-8-16(23-17)19-21-10-11-26(19)15-6-4-14(5-7-15)18-22-13(3)24-25-18/h4-12H,1-3H3,(H,22,24,25)
• InChIKey: UBYMLRUNRKBOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.68275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.929152
• LogD (pH = 7.4): 2.9315567
• Log P: 2.931786
• 摩尔折射率: 131.9394 cm^3
• 极化性: 39.328205 Å^3
• 极化表面积: 85.17 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: 2.56
• LOG S: -3.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4