1-[(3-methylphenyl)methyl]-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 393114
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(=O)N(Cc3cc(ccc3)C)CC2)ncc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-6-5-7-18(12-15)13-27-10-11-28(14-20(27)29)22-23-9-8-19(24-22)21-16(2)25-26(4)17(21)3/h5-9,12H,10-11,13-14H2,1-4H3
• InChIKey: VQUCCAKSRVQHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.408714
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8108623
• LogD (pH = 7.4): 2.8131657
• Log P: 2.813195
• 摩尔折射率: 125.8907 cm^3
• 极化性: 43.7732 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.2
• LOG S: -3.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4