N-{1-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 751271
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: n12c(nc(n2)SCC(=O)N2CC(N(C(=O)C)C)CC2)nc(cc1O)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)CSc1nn2c(n1)nc(cc2O)C)C
• InChI: InChI=1S/C15H20N6O3S/c1-9-6-12(23)21-14(16-9)17-15(18-21)25-8-13(24)20-5-4-11(7-20)19(3)10(2)22/h6,11,23H,4-5,7-8H2,1-3H3
• InChIKey: ZSBZRVAZENJIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(1-{[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]acetyl}pyrrolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.2265625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56334996
• LogD (pH = 7.4): -0.62184805
• Log P: -0.56254876
• 摩尔折射率: 104.8402 cm^3
• 极化性: 35.35612 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4