5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 828016
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-18-7-5-6-8-19(18)17-27-11-13-28(14-12-27)22(29)20-15-24-23(25-16-20)26-21-9-3-2-4-10-21/h2-10,15-16H,11-14,17H2,1H3,(H,24,25,26)
• InChIKey: QDQGRWYBMFVOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0448372
• LogD (pH = 7.4): 3.4067357
• Log P: 3.5514538
• 摩尔折射率: 115.7302 cm^3
• 极化性: 43.47174 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.05
• LOG S: -3.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5