1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 364022
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NCCn2c(=O)nc(cc2C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1nc(cc1C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N6O2/c1-13-11-15(3)25(20(28)22-13)10-9-21-19(27)23-17-7-5-6-8-18(17)26-16(4)12-14(2)24-26/h5-8,11-12H,9-10H2,1-4H3,(H2,21,23,27)
• InChIKey: PPVSDQVMBUPMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-(3,5-dimethylpyrazol-1-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.610216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.38046
• LogD (pH = 7.4): 1.3817106
• Log P: 1.3817292
• 摩尔折射率: 110.8994 cm^3
• 极化性: 40.80851 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5