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

• ChemBase编号: 479404
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncn2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C18H29N7O/c1-13-14(2)19-12-20-17(13)25-7-5-15(6-8-25)18-22-21-16(24(18)4)11-23(3)9-10-26/h12,15,26H,5-11H2,1-4H3
• InChIKey: VHLHTRKQVASCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(5,6-dimethylpyrimidin-4-yl)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-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(5,6-dimethylpyrimidin-4-yl)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): -1.1485415
• LogD (pH = 7.4): 0.20849468
• Log P: 0.2590109
• 摩尔折射率: 105.5637 cm^3
• 极化性: 38.421238 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.45
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6