2-{5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 571020
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(c2c(nc(N3CCN(CC3)C)nc2)C)n(ncn1)CCO
• Canonical SMILES: OCCn1ncnc1c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C14H21N7O/c1-11-12(13-16-10-17-21(13)7-8-22)9-15-14(18-11)20-5-3-19(2)4-6-20/h9-10,22H,3-8H2,1-2H3
• InChIKey: CWFOQWISDPIZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.380866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8069009
• LogD (pH = 7.4): -0.31971425
• Log P: -0.108936265
• 摩尔折射率: 107.2099 cm^3
• 极化性: 31.885588 Å^3
• 极化表面积: 83.2 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: 0.69
• LOG S: -0.99
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4