5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 3310
• 分子式: C9H16N4
• 平均质量: 180.25014
• 单一同位素质量: 180.13749653
• SMILES: CCN(C)Cc1cnc(C)nc1N
• Canonical SMILES: CCN(Cc1cnc(nc1N)C)C
• InChI: InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
• InChIKey: UMZINNCUCWRLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine
• 别名: 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

登记号

• PubChem SID: 46505308; 160966751
• PubChem CID: 448672

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6172488
• LogD (pH = 7.4): 0.14995798
• Log P: 0.6821498
• 摩尔折射率: 55.6519 cm^3
• 极化性: 20.326313 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.49
• 溶解度: 5.86e+00 g/l

详细说明

DrugBank - DB03653

Drug information: experimental