(2S)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-3-phenylpropanamide

• ChemBase编号: 329108
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(nc(cc1N[C@H](C(=O)N)Cc1ccccc1)C)N(C)C
• Canonical SMILES: NC(=O)[C@@H](Nc1cc(C)nc(n1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H21N5O/c1-11-9-14(20-16(18-11)21(2)3)19-13(15(17)22)10-12-7-5-4-6-8-12/h4-9,13H,10H2,1-3H3,(H2,17,22)(H,18,19,20)/t13-/m0/s1
• InChIKey: QWUQPLTXDJUQPP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-3-phenylpropanamide
• 别名: (2S)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.354232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16863212
• LogD (pH = 7.4): 1.4433914
• Log P: 1.9313024
• 摩尔折射率: 89.2154 cm^3
• 极化性: 32.587032 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6