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

• ChemBase编号: 862756
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N5OS/c1-13-19-18-20-14(11-17(24)23(18)21-13)12-22-9-3-2-5-15(22)7-8-16-6-4-10-25-16/h4,6,10-11,15,24H,2-3,5,7-9,12H2,1H3
• InChIKey: SZTZHVIHJJTSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.61229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9798204
• LogD (pH = 7.4): 3.4600892
• Log P: 3.3018045
• 摩尔折射率: 110.3087 cm^3
• 极化性: 37.594482 Å^3
• 极化表面积: 66.55 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.07
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 5