2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

• ChemBase编号: 1559
• 分子式: C6H7N3
• 平均质量: 121.13988
• 单一同位素质量: 121.06399724
• SMILES: CC1=NC(=N)C(=C)C=N1
• Canonical SMILES: CC1=NC(=N)C(=C)C=N1
• InChI: InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
• InChIKey: AXFPKNUSOMMYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine
• IUPAC传统名: 2-methyl-5-methylidenepyrimidin-4-imine
• 别名: 4-Imino-5-Methidyl-2-Methylpyrimidine

登记号

• PubChem SID: 46506424; 160965016
• PubChem CID: 4635105

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8283785
• LogD (pH = 7.4): -0.5758736
• Log P: -0.57148564
• 摩尔折射率: 45.5146 cm^3
• 极化性: 12.99242 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.27
• LOG S: -2.89
• 溶解度: 1.57e-01 g/l

详细说明

DrugBank - DB01788

Drug information: experimental