1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 355083
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(=O)N(Cc3cc4c(OCO4)cc3)CC2)ncc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C21H22N6O3/c1-14-16(11-25(2)24-14)17-5-6-22-21(23-17)27-8-7-26(20(28)12-27)10-15-3-4-18-19(9-15)30-13-29-18/h3-6,9,11H,7-8,10,12-13H2,1-2H3
• InChIKey: OHUBBPGARPZNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.4087
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7220119
• LogD (pH = 7.4): 1.7234277
• Log P: 1.7234458
• 摩尔折射率: 121.4667 cm^3
• 极化性: 42.719135 Å^3
• 极化表面积: 85.61 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.27
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4