(3S,4R)-4-methyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine-3,4-diol

• ChemBase编号: 840621
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C14H18N4O3/c1-9-10(7-15-12-3-5-16-18(9)12)13(20)17-6-4-14(2,21)11(19)8-17/h3,5,7,11,19,21H,4,6,8H2,1-2H3/t11-,14+/m0/s1
• InChIKey: HILSSZPNNFLGOW-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9411704
• LogD (pH = 7.4): -0.9411329
• Log P: -0.94113207
• 摩尔折射率: 87.2547 cm^3
• 极化性: 28.628893 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.82
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 1