2-(4-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 658245
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(N2CCN(CCn3ncnc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-15-12-18(23-19(22-15)16-4-2-3-5-17(16)27)25-9-6-24(7-10-25)8-11-26-14-20-13-21-26/h2-5,12-14,27H,6-11H2,1H3
• InChIKey: UAIFHJVHIHNGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.0281224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33254492
• LogD (pH = 7.4): 1.736649
• Log P: 1.6730087
• 摩尔折射率: 127.6645 cm^3
• 极化性: 39.60748 Å^3
• 极化表面积: 83.2 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: 1.86
• LOG S: -1.65
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5