(3S,4R)-4-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-3,4-diol

• ChemBase编号: 845822
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H17N5O3/c1-8-3-5-18-10(15-16-12(18)14-8)11(20)17-6-4-13(2,21)9(19)7-17/h3,5,9,19,21H,4,6-7H2,1-2H3/t9-,13+/m0/s1
• InChIKey: OOMXYHGYERHKSM-TVQRCGJNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.42
• LOG S: -1.42
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 77.4059 cm^3
• 极化性: 27.83217 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.465985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4379082
• LogD (pH = 7.4): -2.4379082
• Log P: -2.4379077