(2S,3R)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-3-hydroxybutanamide

• ChemBase编号: 655851
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: c12c(nc(nc1N[C@H](C(=O)N)[C@H](O)C)C)oc(n2)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1nc(C)nc2c1nc(o2)C)O
• InChI: InChI=1S/C11H15N5O3/c1-4(17)7(9(12)18)16-10-8-11(14-5(2)13-10)19-6(3)15-8/h4,7,17H,1-3H3,(H2,12,18)(H,13,14,16)/t4-,7+/m1/s1
• InChIKey: QNABOPQIBNTARR-FBCQKBJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-3-hydroxybutanamide
• 别名: (2S,3R)-2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 11.670484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.59231275
• LogD (pH = 7.4): -0.5923291
• Log P: -0.59230655
• 摩尔折射率: 67.2756 cm^3
• 极化性: 25.35803 Å^3
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.7
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 4