5-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 602632
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(CN(Cc2cnc(nc2)N(C)C)CC1)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2)15-24(14-16-12-21-19(22-13-16)23(3)4)9-10-25(20)17-7-6-8-18(11-17)26-5/h6-8,11-13H,9-10,14-15H2,1-5H3
• InChIKey: SFECGKUDKNJTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0145385
• LogD (pH = 7.4): 2.6719503
• Log P: 3.0556824
• 摩尔折射率: 107.7084 cm^3
• 极化性: 40.29993 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 3.08
• LOG S: -3.41
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5