1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 372281
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-12-15(2)24-18(23-14)8-10-21-20(27)25-19-9-11-22-26(19)13-16-6-4-5-7-17(16)28-3/h4-7,9,11-12H,8,10,13H2,1-3H3,(H2,21,25,27)
• InChIKey: QDTVHNYLIQZNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.303827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9730277
• LogD (pH = 7.4): 1.9738389
• Log P: 1.9738498
• 摩尔折射率: 118.3969 cm^3
• 极化性: 40.21221 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7