(2S,3R)-3-hydroxy-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}butanamide

• ChemBase编号: 453282
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nc(N[C@H](C(=O)N)[C@H](O)C)cc(n1)C)c1cnccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1cc(C)nc(n1)c1cccnc1)O
• InChI: InChI=1S/C14H17N5O2/c1-8-6-11(18-12(9(2)20)13(15)21)19-14(17-8)10-4-3-5-16-7-10/h3-7,9,12,20H,1-2H3,(H2,15,21)(H,17,18,19)/t9-,12+/m1/s1
• InChIKey: VXVGCQRTXDOQIK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}butanamide
• 别名: (2S,3R)-3-hydroxy-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 14.086958
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2893731
• LogD (pH = 7.4): 0.16322768
• Log P: 0.17353879
• 摩尔折射率: 89.4385 cm^3
• 极化性: 30.026344 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.45
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5