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

• ChemBase编号: 473396
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C17H28N8O/c1-12-10-14(20-17(18)19-12)25-6-4-13(5-7-25)16-22-21-15(24(16)3)11-23(2)8-9-26/h10,13,26H,4-9,11H2,1-3H3,(H2,18,19,20)
• InChIKey: BLLSIEDYWNVZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2-amino-6-methylpyrimidin-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-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2-amino-6-methylpyrimidin-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: 15.57716
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.1793213
• LogD (pH = 7.4): -1.152206
• Log P: -0.40455043
• 摩尔折射率: 105.1689 cm^3
• 极化性: 37.811398 Å^3
• 极化表面积: 109.22 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: 2
• Log P: 0.4
• LOG S: -1.16
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6