4,6-dimethyl-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 621256
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCN(c3nc(cc(n3)C)C)CC2)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H22N8O/c1-13-11-14(2)21-19(20-13)26-9-7-25(8-10-26)18(28)16-5-4-6-17(12-16)27-15(3)22-23-24-27/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: CMKXDJAKSRCNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-{4-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0765091
• LogD (pH = 7.4): 1.1863807
• Log P: 1.1879832
• 摩尔折射率: 108.6473 cm^3
• 极化性: 39.38425 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3