5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 474752
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C12H17N5O3/c1-12(20)2-3-16(6-9(12)18)5-8-4-10(19)17-11(15-8)13-7-14-17/h4,7,9,18,20H,2-3,5-6H2,1H3,(H,13,14,15)/t9-,12+/m0/s1
• InChIKey: DMQISAKAFSDFLW-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419644
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6372495
• LogD (pH = 7.4): -1.3360786
• Log P: -1.2137432
• 摩尔折射率: 74.7702 cm^3
• 极化性: 27.036114 Å^3
• 极化表面积: 103.51 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: 3
• Log P: -0.83
• LOG S: 0.48
• 极化表面积: 106.75 Å^2
• 可自由旋转的化学键: 2