5-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 527287
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(O)n2c(n1)nc(n2)C)CC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-12-18-16-19-14(7-15(24)22(16)20-12)9-21-6-2-5-17(10-21,11-23)8-13-3-4-13/h7,13,23-24H,2-6,8-11H2,1H3
• InChIKey: KABYAAFHCWMPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6030536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30584595
• LogD (pH = 7.4): 1.4333595
• Log P: 1.4085196
• 摩尔折射率: 102.2188 cm^3
• 极化性: 34.85438 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.2
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5