2-[({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 331839
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C19H29N7O2/c1-13-11-16(21-14(2)20-13)19(28)26-7-5-15(6-8-26)18-23-22-17(25(18)4)12-24(3)9-10-27/h11,15,27H,5-10,12H2,1-4H3
• InChIKey: WKSPTXMAPAGLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[[(5-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6530074
• LogD (pH = 7.4): -0.8123213
• Log P: -0.77813923
• 摩尔折射率: 108.9046 cm^3
• 极化性: 40.231384 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.97
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6