6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 674753
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(nc(c1)N)C)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-13-19-16(18)10-17(20-13)21-9-5-8-15(11-21)22-12-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H2,18,19,20)
• InChIKey: XLAGHRBBKXDCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine
• 别名: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9718281
• LogD (pH = 7.4): 2.3446443
• Log P: 3.2717233
• 摩尔折射率: 89.97 cm^3
• 极化性: 33.175938 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.06
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4