1-(4-methylphenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 365527
• 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)c2ncccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H19N5O2/c1-15-5-7-17(8-6-15)26-11-10-25(14-19(26)27)21(28)16-12-23-20(24-13-16)18-4-2-3-9-22-18/h2-9,12-13H,10-11,14H2,1H3
• InChIKey: RFZUPMLKEWZQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294896
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9815147
• LogD (pH = 7.4): 1.9815518
• Log P: 1.9815524
• 摩尔折射率: 115.0263 cm^3
• 极化性: 39.957413 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3