5-ethyl-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 708269
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(N[C@H](c2ncccc2C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N[C@H](c1ncccc1C)C)N
• InChI: InChI=1S/C14H19N5/c1-4-11-8-17-14(15)19-13(11)18-10(3)12-9(2)6-5-7-16-12/h5-8,10H,4H2,1-3H3,(H3,15,17,18,19)/t10-/m0/s1
• InChIKey: RPOSXCFYNGOBBB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.383966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3472905
• LogD (pH = 7.4): 2.428831
• Log P: 2.5952795
• 摩尔折射率: 78.9868 cm^3
• 极化性: 28.558369 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -1.26
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4