2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 589862
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14-20-18-21-16(11-17(25)24(18)22-14)12-23-10-6-9-19(2,13-23)15-7-4-3-5-8-15/h3-5,7-8,11,25H,6,9-10,12-13H2,1-2H3
• InChIKey: XSSRTJLAKGDBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.610517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6207787
• LogD (pH = 7.4): 3.0632215
• Log P: 2.9228008
• 摩尔折射率: 108.5907 cm^3
• 极化性: 37.08702 Å^3
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3