2-{6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 533624
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(CN(c2nc(nc(c2)CCN)C)CC1)(C)C)c1cc(OC)ccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(C(C1)(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C20H29N5O/c1-15-22-16(8-9-21)12-19(23-15)24-10-11-25(20(2,3)14-24)17-6-5-7-18(13-17)26-4/h5-7,12-13H,8-11,14,21H2,1-4H3
• InChIKey: NOOMYAYEQPTELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-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): -0.2829605
• LogD (pH = 7.4): 0.91909516
• Log P: 3.058474
• 摩尔折射率: 106.8082 cm^3
• 极化性: 40.1426 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: 2.05
• LOG S: -2.54
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5