2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase编号: 836402
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n12c(nc(n2)CC(=O)N2CC=C(CC2)C)nc(cc1O)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C14H17N5O2/c1-9-3-5-18(6-4-9)12(20)8-11-16-14-15-10(2)7-13(21)19(14)17-11/h3,7,21H,4-6,8H2,1-2H3
• InChIKey: PMBMCEPENPGFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 5-methyl-2-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1865581
• LogD (pH = 7.4): 1.1182
• Log P: 1.1875081
• 摩尔折射率: 89.4013 cm^3
• 极化性: 28.907972 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.53
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2