(3S,4S)-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 608525
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]([C@](CC1)(O)C)O)C(C)C)ncn2
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H21N5O3/c1-9(2)11-6-10(18-14-16-8-17-20(11)14)13(22)19-5-4-15(3,23)12(21)7-19/h6,8-9,12,21,23H,4-5,7H2,1-3H3/t12-,15-/m0/s1
• InChIKey: MCNUSCUVBIVCJT-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.108207144
• LogD (pH = 7.4): -0.10820691
• Log P: -0.10820653
• 摩尔折射率: 95.7096 cm^3
• 极化性: 31.463358 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.7
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2