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

• ChemBase编号: 386504
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N6O2/c1-14-13-15(2)25(20(28)23-14)12-11-21-19(27)24-18-9-10-22-26(18)16(3)17-7-5-4-6-8-17/h4-10,13,16H,11-12H2,1-3H3,(H2,21,24,27)
• InChIKey: OASPKACXNILXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6231214
• LogD (pH = 7.4): 1.6231772
• Log P: 1.6231784
• 摩尔折射率: 119.9846 cm^3
• 极化性: 40.218445 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.14
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6