(5-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 339358
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1CO)CC1CCN(c2nc(ncc2CC)C)CC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Cc1nnc(n1C)CO)C
• InChI: InChI=1S/C17H26N6O/c1-4-14-10-18-12(2)19-17(14)23-7-5-13(6-8-23)9-15-20-21-16(11-24)22(15)3/h10,13,24H,4-9,11H2,1-3H3
• InChIKey: WCFOHDAZKABBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6622551
• LogD (pH = 7.4): 1.3046124
• Log P: 1.3246398
• 摩尔折射率: 96.7536 cm^3
• 极化性: 35.055614 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.13
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5