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

• ChemBase编号: 833814
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C18H18N8/c1-12(2)16-19-7-6-15(21-16)18-20-8-9-26(18)11-13-4-3-5-14(10-13)17-22-24-25-23-17/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)
• InChIKey: RWCORYWCYXQQCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3205743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2707458
• LogD (pH = 7.4): 1.8041717
• Log P: 3.119402
• 摩尔折射率: 121.104 cm^3
• 极化性: 37.76444 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.81
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5