1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 677216
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C14H19N5O3/c1-9-7-10(2)19-11(16-17-13(19)15-9)12(21)18-5-3-14(22,8-20)4-6-18/h7,20,22H,3-6,8H2,1-2H3
• InChIKey: OSQDIOKSZUJMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5949624
• LogD (pH = 7.4): -2.594962
• Log P: -2.5949616
• 摩尔折射率: 83.0022 cm^3
• 极化性: 29.582031 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.54
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2