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

• ChemBase编号: 335402
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)OC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)OC)C
• InChI: InChI=1S/C17H27N7O2/c1-22(8-9-25)11-15-20-21-17(23(15)2)13-4-6-24(7-5-13)14-10-16(26-3)19-12-18-14/h10,12-13,25H,4-9,11H2,1-3H3
• InChIKey: OPBYFUFMUYDBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(6-methoxypyrimidin-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-methoxypyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(6-methoxypyrimidin-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: 1
• LogD (pH = 5.5): -0.95152056
• LogD (pH = 7.4): 0.010509033
• Log P: 0.051005606
• 摩尔折射率: 102.7077 cm^3
• 极化性: 37.44017 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.36
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7