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

• ChemBase编号: 516003
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCN(CC1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H24N8/c1-15(2)18-20-9-8-16(21-18)14-25-10-12-26(13-11-25)19-22-23-24-27(19)17-6-4-3-5-7-17/h3-9,15H,10-14H2,1-2H3
• InChIKey: SCJUQNUTTYEIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8523364
• LogD (pH = 7.4): 3.3268778
• Log P: 3.338
• 摩尔折射率: 107.5254 cm^3
• 极化性: 40.044674 Å^3
• 极化表面积: 75.86 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: 0
• Log P: 1.73
• LOG S: -2.32
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5