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

• ChemBase编号: 497337
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H21N7O/c1-12-20-19-21-13(10-17(27)26(19)23-12)11-25-9-5-8-16(25)18-22-14-6-3-4-7-15(14)24(18)2/h3-4,6-7,10,16,27H,5,8-9,11H2,1-2H3
• InChIKey: LZLVLSZBSDZHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 2-methyl-5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 2-methyl-5-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.598978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2529376
• LogD (pH = 7.4): 2.4816432
• Log P: 2.5792732
• 摩尔折射率: 112.5171 cm^3
• 极化性: 39.556587 Å^3
• 极化表面积: 84.37 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 3