5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 749000
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H22N6O/c1-16-6-5-9-22-19(16)26-10-12-27(13-11-26)20(28)17-14-23-21(24-15-17)25-18-7-3-2-4-8-18/h2-9,14-15H,10-13H2,1H3,(H,23,24,25)
• InChIKey: OWYLHUHFFHRGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.810726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.935732
• LogD (pH = 7.4): 2.9798172
• Log P: 3.094886
• 摩尔折射率: 109.7727 cm^3
• 极化性: 40.34497 Å^3
• 极化表面积: 74.25 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: 0.88
• LOG S: -2.68
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4