N-{3-[cyclopentyl(methyl)amino]propyl}-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 710368
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1c(nc(c(c1)C)CC)NCCCN(C1CCCC1)C
• Canonical SMILES: CCc1nc(NCCCN(C2CCCC2)C)ncc1C
• InChI: InChI=1S/C16H28N4/c1-4-15-13(2)12-18-16(19-15)17-10-7-11-20(3)14-8-5-6-9-14/h12,14H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: FWRMINVLCKDJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-cyclopentyl-N'-(4-ethyl-5-methylpyrimidin-2-yl)-N-methylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 16.706648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5130313
• LogD (pH = 7.4): 0.18871687
• Log P: 2.979933
• 摩尔折射率: 86.4194 cm^3
• 极化性: 32.42594 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.61
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7