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

• ChemBase编号: 363501
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H27N5O/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-25(13-17)14-19-12-20(27)26-21(23-19)22-16(2)24-26/h3-4,6,8,12,17,27H,5,7,9-11,13-14H2,1-2H3
• InChIKey: MXOAXDQDMJNKGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.610553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5256681
• LogD (pH = 7.4): 3.9689038
• Log P: 3.828118
• 摩尔折射率: 118.4358 cm^3
• 极化性: 40.695694 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: 3.4
• LOG S: -3.76
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 5