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

• ChemBase编号: 340660
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)C(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1C(c1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C20H21N7/c1-14(2)19-22-9-8-18(25-19)20-23-10-11-26(20)15(3)16-4-6-17(7-5-16)27-13-21-12-24-27/h4-15H,1-3H3
• InChIKey: VXOIOJMUCRYZTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6314564
• LogD (pH = 7.4): 3.6332028
• Log P: 3.633225
• 摩尔折射率: 115.6964 cm^3
• 极化性: 40.471287 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5