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

• ChemBase编号: 763497
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)C)C
• InChI: InChI=1S/C17H27N7O/c1-13-10-15(19-12-18-13)24-6-4-14(5-7-24)17-21-20-16(23(17)3)11-22(2)8-9-25/h10,12,14,25H,4-9,11H2,1-3H3
• InChIKey: OVQOEMWXNDCZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7685868
• LogD (pH = 7.4): -0.30958742
• Log P: -0.2544105
• 摩尔折射率: 100.5225 cm^3
• 极化性: 36.65912 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 0.29
• LOG S: -2.27
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6