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

• ChemBase编号: 558758
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C20H21N7/c1-13(2)19-21-9-8-17(24-19)20-22-10-11-27(20)16-6-4-15(5-7-16)12-18-23-14(3)25-26-18/h4-11,13H,12H2,1-3H3,(H,23,25,26)
• InChIKey: QTYLPHNEDWCMIG-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)methyl]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)methyl]phenyl}imidazol-2-yl)pyrimidine
• 别名: 2-isopropyl-4-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 11.2522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.890699
• LogD (pH = 7.4): 2.8944619
• Log P: 2.894564
• 摩尔折射率: 126.0004 cm^3
• 极化性: 40.40759 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.6
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5