5-(4-methyl-2-phenylpiperazine-1-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase编号: 793197
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-26-12-13-27(20(16-26)17-8-4-2-5-9-17)21(28)18-14-23-22(24-15-18)25-19-10-6-3-7-11-19/h2-11,14-15,20H,12-13,16H2,1H3,(H,23,24,25)
• InChIKey: MNDRKAFYJMRUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-2-phenylpiperazine-1-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-(4-methyl-2-phenylpiperazine-1-carbonyl)-N-phenylpyrimidin-2-amine
• 别名: 5-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.804676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8579524
• LogD (pH = 7.4): 3.0160313
• Log P: 3.0977995
• 摩尔折射率: 110.3592 cm^3
• 极化性: 41.705486 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4