methyl[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 310438
• 分子式: C7H11N3
• 平均质量: 137.18234
• 单一同位素质量: 137.09529737
• SMILES: n1c(C(NC)C)ccnc1
• Canonical SMILES: CNC(c1ccncn1)C
• InChI: InChI=1S/C7H11N3/c1-6(8-2)7-3-4-9-5-10-7/h3-6,8H,1-2H3
• InChIKey: PEBCUFKRRNOSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-1-pyrimidin-4-ylethanamine

登记号

• MDL号: MFCD09055386

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3732033
• LogD (pH = 7.4): -0.64963406
• Log P: 0.25832042
• 摩尔折射率: 39.942 cm^3
• 极化性: 15.585027 Å^3
• 极化表面积: 37.81 Å^2