5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 492349
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H25N5O3/c1-12-9-21(5-4-17(12,24)13-2-6-25-7-3-13)10-14-8-15(23)22-16(20-14)18-11-19-22/h8,11-13,24H,2-7,9-10H2,1H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: ANUNZVWIKKZLNC-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.421374
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1263742
• LogD (pH = 7.4): -0.43224373
• Log P: 0.020853886
• 摩尔折射率: 96.6344 cm^3
• 极化性: 35.53613 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.83
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3