6-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 493750
• 分子式: C13H23N5
• 平均质量: 249.35522
• 单一同位素质量: 249.19534576
• SMILES: n1c(cc(nc1C)CN)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1cc(CN)nc(n1)C
• InChI: InChI=1S/C13H23N5/c1-3-18-6-4-5-12(18)9-15-13-7-11(8-14)16-10(2)17-13/h7,12H,3-6,8-9,14H2,1-2H3,(H,15,16,17)
• InChIKey: WVKUJRGFMPCNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.756317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1375275
• LogD (pH = 7.4): -1.7746564
• Log P: 0.8153807
• 摩尔折射率: 75.7841 cm^3
• 极化性: 28.49258 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -0.44
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5