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

• ChemBase编号: 498811
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n12c(nc(n2)CC(=O)NCCCn2c(ncc2)C(C)C)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H23N7O2/c1-11(2)16-19-6-8-23(16)7-4-5-18-14(25)10-13-21-17-20-12(3)9-15(26)24(17)22-13/h6,8-9,11,26H,4-5,7,10H2,1-3H3,(H,18,25)
• InChIKey: YJOLYARJIYJJFQ-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}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[3-(2-isopropylimidazol-1-yl)propyl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.152914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36463124
• LogD (pH = 7.4): 1.2032073
• Log P: 1.1601748
• 摩尔折射率: 107.566 cm^3
• 极化性: 36.218147 Å^3
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.39
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 7