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

• ChemBase编号: 644007
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(ncc(CN2CCN(C(=O)c3ccc(cc3)OC)CC2)cn1)N(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)19-20-12-15(13-21-19)14-23-8-10-24(11-9-23)18(25)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: SDYCYGVADCKEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(4-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): 1.0724893
• LogD (pH = 7.4): 1.5377151
• Log P: 1.5484792
• 摩尔折射率: 103.0946 cm^3
• 极化性: 38.311176 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: 1.27
• LOG S: -2.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5