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

• ChemBase编号: 333690
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ccnc(n1)C)C
• InChI: InChI=1S/C17H27N7O/c1-13-18-7-4-15(19-13)24-8-5-14(6-9-24)17-21-20-16(23(17)3)12-22(2)10-11-25/h4,7,14,25H,5-6,8-12H2,1-3H3
• InChIKey: JWIVBEAKYSTQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}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): -1.5718282
• LogD (pH = 7.4): 0.13984153
• Log P: 0.21395272
• 摩尔折射率: 100.5554 cm^3
• 极化性: 36.660496 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: 0.11
• LOG S: -2.12
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6