N-cyclopropyl-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 780165
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n12c(nc(n2)CC(=O)N(C2CC2)Cc2ccc(SC)cc2)nc(cc1O)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Cc1nn2c(n1)nc(cc2O)C)C1CC1
• InChI: InChI=1S/C19H21N5O2S/c1-12-9-18(26)24-19(20-12)21-16(22-24)10-17(25)23(14-5-6-14)11-13-3-7-15(27-2)8-4-13/h3-4,7-9,14,26H,5-6,10-11H2,1-2H3
• InChIKey: OTABXXPZWBPJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[4-(methylthio)benzyl]acetamide

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): 3.1282673
• LogD (pH = 7.4): 3.059909
• Log P: 3.1292174
• 摩尔折射率: 116.5974 cm^3
• 极化性: 39.910416 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6