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

• ChemBase编号: 795066
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n12c(nc(n2)SCC(=O)N(Cc2n(ccn2)C)C2CC2)nc(cc1O)C
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C16H19N7O2S/c1-10-7-13(24)23-15(18-10)19-16(20-23)26-9-14(25)22(11-3-4-11)8-12-17-5-6-21(12)2/h5-7,11,24H,3-4,8-9H2,1-2H3
• InChIKey: HDZQBCSDRNJQHE-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}sulfanyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.227007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06328616
• LogD (pH = 7.4): 0.53724384
• Log P: 0.6121207
• 摩尔折射率: 108.9856 cm^3
• 极化性: 36.75687 Å^3
• 极化表面积: 101.44 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: 1.02
• LOG S: -2.79
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 6