4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase编号: 853032
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H27N5O/c1-4-13-12(2)14(18-15(16)17-13)20-9-7-19(8-10-20)6-5-11-21-3/h4-11H2,1-3H3,(H2,16,17,18)
• InChIKey: KJXMCUIMLQFUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• 别名: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.77983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.126384
• LogD (pH = 7.4): 0.8723174
• Log P: 1.8075281
• 摩尔折射率: 88.3294 cm^3
• 极化性: 32.407227 Å^3
• 极化表面积: 67.51 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: 1.85
• LOG S: -1.57
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6