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

• ChemBase编号: 621449
• 分子式: C16H27N9O
• 平均质量: 361.44528
• 单一同位素质量: 361.23385653
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)N)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C16H27N9O/c1-23(7-8-26)10-14-21-22-15(24(14)2)11-3-5-25(6-4-11)13-9-12(17)19-16(18)20-13/h9,11,26H,3-8,10H2,1-2H3,(H4,17,18,19,20)
• InChIKey: LTFWUGXTQPRUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2,6-diaminopyrimidin-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-(2,6-diaminopyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2,6-diaminopyrimidin-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: 15.579165
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.1758487
• LogD (pH = 7.4): -0.9913037
• Log P: -0.770389
• 摩尔折射率: 105.5913 cm^3
• 极化性: 37.204247 Å^3
• 极化表面积: 135.24 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: 3
• Log P: -0.48
• LOG S: -1.73
• 极化表面积: 135.24 Å^2
• 可自由旋转的化学键: 6