2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 522734
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n12c(nc(n2)SCC(=O)N(Cc2ncccc2C)C(C)C)nc(cc1O)C
• Canonical SMILES: CC(N(C(=O)CSc1nn2c(n1)nc(cc2O)C)Cc1ncccc1C)C
• InChI: InChI=1S/C18H22N6O2S/c1-11(2)23(9-14-12(3)6-5-7-19-14)16(26)10-27-18-21-17-20-13(4)8-15(25)24(17)22-18/h5-8,11,25H,9-10H2,1-4H3
• InChIKey: AHHWWWHEHXSEMX-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}sulfanyl)-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.22658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0610697
• LogD (pH = 7.4): 2.0588057
• Log P: 2.1187875
• 摩尔折射率: 116.1254 cm^3
• 极化性: 39.721363 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.95
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 6