4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 707564
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)ncc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C21H24N6O2/c1-15-18(13-25(2)24-15)19-7-8-22-21(23-19)27-10-9-26(20(28)14-27)12-16-5-4-6-17(11-16)29-3/h4-8,11,13H,9-10,12,14H2,1-3H3
• InChIKey: XSCSWCZRLFNTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.4087
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9411073
• LogD (pH = 7.4): 1.9425229
• Log P: 1.942541
• 摩尔折射率: 122.163 cm^3
• 极化性: 42.76085 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.47
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5