(2S,3R)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-3-hydroxybutanamide

• ChemBase编号: 366057
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: [C@@H](Nc1nc(c2c(nc(cc2)C)C)ccn1)(C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C15H19N5O2/c1-8-4-5-11(9(2)18-8)12-6-7-17-15(19-12)20-13(10(3)21)14(16)22/h4-7,10,13,21H,1-3H3,(H2,16,22)(H,17,19,20)/t10-,13+/m1/s1
• InChIKey: OOVBTSPEGYTTOA-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-3-hydroxybutanamide
• 别名: (2S,3R)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 10.618143
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.59998417
• LogD (pH = 7.4): -0.12275539
• Log P: -0.1110868
• 摩尔折射率: 83.0156 cm^3
• 极化性: 32.45436 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: 0.56
• LOG S: -1.88
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5