N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 773005
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12c(nc(n2)CC(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H21N5O2/c1-9-7-15(23)21-16(17-9)19-13(20-21)8-14(22)18-12-6-5-10-3-2-4-11(10)12/h7,10-12,23H,2-6,8H2,1H3,(H,18,22)/t10-,11-,12-/m0/s1
• InChIKey: PIGDOOYHLOJVLY-SRVKXCTJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9883685
• LogD (pH = 7.4): 1.9200114
• Log P: 1.9893185
• 摩尔折射率: 95.3502 cm^3
• 极化性: 32.1032 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.99
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3