(2S)-2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentan-1-ol

• ChemBase编号: 497280
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(nc(nc(c1CC)C)N)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](Nc1nc(N)nc(c1CC)C)CC(C)C
• InChI: InChI=1S/C13H24N4O/c1-5-11-9(4)15-13(14)17-12(11)16-10(7-18)6-8(2)3/h8,10,18H,5-7H2,1-4H3,(H3,14,15,16,17)/t10-/m0/s1
• InChIKey: OCFUWRBEPAFWOQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentan-1-ol
• IUPAC传统名: (2S)-2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentan-1-ol
• 别名: (2S)-2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2467525
• LogD (pH = 7.4): 1.4889883
• Log P: 2.0367746
• 摩尔折射率: 76.4944 cm^3
• 极化性: 27.853539 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 3.09
• LOG S: -2.7
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6