5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 563370
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(C(=O)N2CCN(c3cc(ccc3)C)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C19H21N7O2/c1-14-3-2-4-15(9-14)24-5-7-25(8-6-24)19(28)16-10-21-17(23-18(16)27)11-26-13-20-12-22-26/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,21,23,27)
• InChIKey: GIYBWRNXUXBURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[4-(3-methylphenyl)piperazin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.770084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3894305
• LogD (pH = 7.4): 2.3947225
• Log P: 2.3949733
• 摩尔折射率: 117.6791 cm^3
• 极化性: 38.45324 Å^3
• 极化表面积: 100.27 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: -0.62
• LOG S: -2.75
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4