N-methyl-5-[(methylamino)methyl]pyrimidin-2-amine

• ChemBase编号: 309042
• 分子式: C7H12N4
• 平均质量: 152.19698
• 单一同位素质量: 152.1061964
• SMILES: c1(ncc(cn1)CNC)NC
• Canonical SMILES: CNCc1cnc(nc1)NC
• InChI: InChI=1S/C7H12N4/c1-8-3-6-4-10-7(9-2)11-5-6/h4-5,8H,3H2,1-2H3,(H,9,10,11)
• InChIKey: KNPNIGWUZQOHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylamino)methyl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-[(methylamino)methyl]pyrimidin-2-amine
• 别名: N-methyl-5-[(methylamino)methyl]-2-pyrimidinamine

登记号

• CAS号: 1227465-81-7
• MDL号: MFCD14702868

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2912014
• LogD (pH = 7.4): -1.8401815
• Log P: -0.24035156
• 摩尔折射率: 46.1101 cm^3
• 极化性: 16.723965 Å^3
• 极化表面积: 49.84 Å^2