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

• ChemBase编号: 330710
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-16-8-6-7-11-20(16)27-12-13-28(17(2)15-27)22(29)19-14-25-23(24)26-21(19)18-9-4-3-5-10-18/h3-11,14,17H,12-13,15H2,1-2H3,(H2,24,25,26)
• InChIKey: UVXALIYKDITNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.802157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8892193
• LogD (pH = 7.4): 3.898777
• Log P: 3.8988998
• 摩尔折射率: 117.0133 cm^3
• 极化性: 44.463703 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.99
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3