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

• ChemBase编号: 792783
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-17-7-5-6-10-19(17)16-27-11-13-28(14-12-27)22(29)20-15-25-23(24)26-21(20)18-8-3-2-4-9-18/h2-10,15H,11-14,16H2,1H3,(H2,24,25,26)
• InChIKey: WEZZHHORJOBJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8051605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6071059
• LogD (pH = 7.4): 3.100888
• Log P: 3.3156776
• 摩尔折射率: 116.7086 cm^3
• 极化性: 44.856674 Å^3
• 极化表面积: 75.35 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: 2.06
• LOG S: -3.78
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4