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

• ChemBase编号: 590211
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(N2CCC(c3c(OC)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H22N4O/c1-12-11-16(20-17(18)19-12)21-9-7-13(8-10-21)14-5-3-4-6-15(14)22-2/h3-6,11,13H,7-10H2,1-2H3,(H2,18,19,20)
• InChIKey: FJFZEUVVSYCHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.02274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0043257
• LogD (pH = 7.4): 2.138838
• Log P: 2.846985
• 摩尔折射率: 89.9511 cm^3
• 极化性: 33.089733 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.52
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3