1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 706973
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19-15-25(11-12-26(19)18-9-5-2-6-10-18)20(28)16-13-22-21(23-14-16)24-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15H2,(H,22,23,24)
• InChIKey: JLZFCJRXCQULTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 4-[(2-anilino-5-pyrimidinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.791164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0712607
• LogD (pH = 7.4): 2.0712643
• Log P: 2.071266
• 摩尔折射率: 105.5351 cm^3
• 极化性: 39.538704 Å^3
• 极化表面积: 78.43 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: 0.86
• LOG S: -2.66
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4