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

• ChemBase编号: 355695
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)N)C
• InChI: InChI=1S/C16H26N8O/c1-22(9-10-25)11-14-20-21-15(23(14)2)12-4-7-24(8-5-12)16-18-6-3-13(17)19-16/h3,6,12,25H,4-5,7-11H2,1-2H3,(H2,17,18,19)
• InChIKey: IBMIKWUOXCTCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(4-aminopyrimidin-2-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-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(4-aminopyrimidin-2-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): -2.7326107
• LogD (pH = 7.4): -0.7639784
• Log P: -0.5359206
• 摩尔折射率: 100.5774 cm^3
• 极化性: 36.052784 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: 0.97
• LOG S: -1.55
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6