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

• ChemBase编号: 527247
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)N(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)19-20-12-15(13-21-19)14-23-7-9-24(10-8-23)18(25)16-5-4-6-17(11-16)26-3/h4-6,11-13H,7-10,14H2,1-3H3
• InChIKey: NIWHOVJYMKWWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0869534
• LogD (pH = 7.4): 1.5382388
• Log P: 1.5484792
• 摩尔折射率: 103.0946 cm^3
• 极化性: 38.31179 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5