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

• ChemBase编号: 499095
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-21-20-22-18(12-19(26)25(20)23-15)14-24-11-5-8-17(13-24)10-9-16-6-3-2-4-7-16/h2-4,6-7,12,17,26H,5,8-11,13-14H2,1H3
• InChIKey: IRRYNHVDKRKYEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.610413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0309334
• LogD (pH = 7.4): 3.470929
• Log P: 3.3316314
• 摩尔折射率: 113.3946 cm^3
• 极化性: 38.931324 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: 2.94
• LOG S: -3.27
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 5