6-ethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

• ChemBase编号: 730075
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(cc(nc1)CC)NCCCOC1CCN(CC1)C
• Canonical SMILES: CCc1ncnc(c1)NCCCOC1CCN(CC1)C
• InChI: InChI=1S/C15H26N4O/c1-3-13-11-15(18-12-17-13)16-7-4-10-20-14-5-8-19(2)9-6-14/h11-12,14H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: RUGDUZWVLSYMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.751324
• LogD (pH = 7.4): -0.6281922
• Log P: 0.9886675
• 摩尔折射率: 83.808 cm^3
• 极化性: 31.3416 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.07
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7