(2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide

• ChemBase编号: 578796
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(nc(c1C)CC)N)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: CCc1nc(N)nc(c1C)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C15H19N5O/c1-3-11-9(2)14(20-15(17)18-11)19-12(13(16)21)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,16,21)(H3,17,18,19,20)/t12-/m0/s1
• InChIKey: BLPASEOFYUTAMG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide
• IUPAC传统名: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide
• 别名: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.772025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20437568
• LogD (pH = 7.4): 1.5134966
• Log P: 1.9196287
• 摩尔折射率: 84.4003 cm^3
• 极化性: 30.667469 Å^3
• 极化表面积: 106.92 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -2.63
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 5