N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-5-methylpyrimidin-2-amine

• ChemBase编号: 479829
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(ncc(cn1)C)NCC1(CCN(CC1)CC)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNc1ncc(cn1)C)N(C)C
• InChI: InChI=1S/C15H27N5/c1-5-20-8-6-15(7-9-20,19(3)4)12-18-14-16-10-13(2)11-17-14/h10-11H,5-9,12H2,1-4H3,(H,16,17,18)
• InChIKey: LLTYUZGTGYSECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-5-methylpyrimidin-2-amine
• IUPAC传统名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-5-methylpyrimidin-2-amine
• 别名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.638331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.087678
• LogD (pH = 7.4): -1.5481615
• Log P: 1.0407484
• 摩尔折射率: 86.0117 cm^3
• 极化性: 32.18662 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.93
• LOG S: -1.86
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5