2-{6-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 781550
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C18H25N5O/c1-14-20-15(7-8-19)13-18(21-14)23-11-9-22(10-12-23)16-5-3-4-6-17(16)24-2/h3-6,13H,7-12,19H2,1-2H3
• InChIKey: GZQHRXFGVUDFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.850456
• LogD (pH = 7.4): 0.35358614
• Log P: 2.493039
• 摩尔折射率: 97.7512 cm^3
• 极化性: 36.45924 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.54
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5