2-[(2-aminoethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 307130
• 分子式: C7H12N4O
• 平均质量: 168.19638
• 单一同位素质量: 168.10111102
• SMILES: [nH]1c(nc(cc1=O)C)NCCN
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCN
• InChI: InChI=1S/C7H12N4O/c1-5-4-6(12)11-7(10-5)9-3-2-8/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
• InChIKey: PZDMORWTEHGVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminoethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-aminoethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-aminoethyl)amino]-6-methylpyrimidin-4(3H)-one

登记号

• MDL号: MFCD20502537

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6461887
• LogD (pH = 7.4): -1.8547404
• Log P: -1.3659009
• 摩尔折射率: 46.692 cm^3
• 极化性: 17.274721 Å^3
• 极化表面积: 79.51 Å^2