(3R,4R)-4-ethyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidine-3,4-diol

• ChemBase编号: 404738
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C14H21N5O3/c1-3-14(22)4-5-18(8-11(14)20)7-10-6-12(21)19-13(16-10)15-9(2)17-19/h6,11,20-22H,3-5,7-8H2,1-2H3/t11-,14-/m1/s1
• InChIKey: LGFJBKJDZDDBJU-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 7.599578
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7872621
• LogD (pH = 7.4): -0.24728836
• Log P: -0.17043611
• 摩尔折射率: 91.4676 cm^3
• 极化性: 30.729132 Å^3
• 极化表面积: 107.01 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: 7
• 质子供体: 3
• Log P: -0.84
• LOG S: 0.28
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 3