1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one

• ChemBase编号: 518048
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(ncc(c1)c1nc(N2CC(=O)N(CC2)C)ncc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1C)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H20N6O/c1-14-5-3-4-6-17(14)25-12-15(11-21-25)16-7-8-20-19(22-16)24-10-9-23(2)18(26)13-24/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: JWRXACVBHKRGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one
• 别名: 1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.06

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.489935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4145699
• LogD (pH = 7.4): 2.415734
• Log P: 2.4157488
• 摩尔折射率: 100.9952 cm^3
• 极化性: 39.169613 Å^3
• 极化表面积: 67.15 Å^2