2-[2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-yl]ethan-1-amine

• ChemBase编号: 685804
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(nc(c1)CCN)C)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1cc(CCN)nc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-3-9-20-14-5-4-8-19(11-14)15-10-13(6-7-16)17-12(2)18-15/h10,14H,3-9,11,16H2,1-2H3
• InChIKey: RCXSMNNWDLQAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-yl]ethan-1-amine
• IUPAC传统名: 2-[2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-yl]ethanamine
• 别名: 2-[2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.317525
• LogD (pH = 7.4): -0.11421087
• Log P: 2.0252283
• 摩尔折射率: 82.2667 cm^3
• 极化性: 31.263977 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -0.83
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6