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

• ChemBase编号: 793903
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)N)C
• InChI: InChI=1S/C16H26N8O/c1-22(7-8-25)10-15-20-21-16(23(15)2)12-3-5-24(6-4-12)14-9-13(17)18-11-19-14/h9,11-12,25H,3-8,10H2,1-2H3,(H2,17,18,19)
• InChIKey: VLEXSXGXKYUAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(6-aminopyrimidin-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-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(6-aminopyrimidin-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: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.0920033
• LogD (pH = 7.4): -0.8774592
• Log P: -0.6202491
• 摩尔折射率: 100.9449 cm^3
• 极化性: 36.04865 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: -0.09
• LOG S: -1.95
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6