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

• ChemBase编号: 332459
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)c1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1c1cc(ccc1C)c1[nH]nnn1)C
• InChI: InChI=1S/C18H18N8/c1-11(2)16-19-7-6-14(21-16)18-20-8-9-26(18)15-10-13(5-4-12(15)3)17-22-24-25-23-17/h4-11H,1-3H3,(H,22,23,24,25)
• InChIKey: JMGRPVSDGPFORC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3086343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7061894
• LogD (pH = 7.4): 2.2300868
• Log P: 3.580017
• 摩尔折射率: 131.6295 cm^3
• 极化性: 38.449368 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.18
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4