1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 737508
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H24N6O2/c1-13-5-4-6-16(9-13)12-26-19(14(2)11-22-26)25-20(28)21-8-7-17-10-18(27)24-15(3)23-17/h4-6,9-11H,7-8,12H2,1-3H3,(H2,21,25,28)(H,23,24,27)
• InChIKey: GWWCEVXPWKUUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.002756
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3156805
• LogD (pH = 7.4): 3.315733
• Log P: 3.3157444
• 摩尔折射率: 119.719 cm^3
• 极化性: 40.068798 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.17
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6