4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase编号: 629303
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(N2CCC(CC2)C(COC)C)c(cnc1N)C
• Canonical SMILES: COCC(C1CCN(CC1)c1nc(N)ncc1C)C
• InChI: InChI=1S/C14H24N4O/c1-10-8-16-14(15)17-13(10)18-6-4-12(5-7-18)11(2)9-19-3/h8,11-12H,4-7,9H2,1-3H3,(H2,15,16,17)
• InChIKey: RJBSNFREVBQPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-5-methylpyrimidin-2-amine
• 别名: 4-[4-(2-methoxy-1-methylethyl)piperidin-1-yl]-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.624771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.028688
• LogD (pH = 7.4): 2.1009152
• Log P: 2.268893
• 摩尔折射率: 79.5951 cm^3
• 极化性: 29.117369 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: 1.81
• LOG S: -3.29
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4