N,N-dimethyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 759384
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C(=O)(N1CCN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N6O2/c1-22(2)18(26)24-10-8-23(9-11-24)16(25)14-12-19-17(20-13-14)21-15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: JQICOSNLTLBTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxamide
• 别名: 4-[(2-anilinopyrimidin-5-yl)carbonyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.810724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65425485
• LogD (pH = 7.4): 0.6542585
• Log P: 0.6542602
• 摩尔折射率: 98.8177 cm^3
• 极化性: 36.64371 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.01
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3