2,2-dimethyl-1-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)propan-1-one

• ChemBase编号: 692434
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H28N4O/c1-16-6-5-7-18(12-16)19-22-13-17(14-23-19)15-24-8-10-25(11-9-24)20(26)21(2,3)4/h5-7,12-14H,8-11,15H2,1-4H3
• InChIKey: RKFJGDQCSAKEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)propan-1-one
• 别名: 5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.02298
• LogD (pH = 7.4): 3.7229884
• Log P: 3.7458146
• 摩尔折射率: 115.741 cm^3
• 极化性: 41.013924 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4