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

• ChemBase编号: 506652
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1nccc(n1)c1ccc(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-13-8-9-16(14(2)23-13)17-10-11-22-20(24-17)25-18(19(21)26)12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H2,21,26)(H,22,24,25)/t18-/m0/s1
• InChIKey: BLOMBYQXMZXXON-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.782905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6864578
• LogD (pH = 7.4): 2.1641514
• Log P: 2.1755745
• 摩尔折射率: 101.6721 cm^3
• 极化性: 39.600616 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.88
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6