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

• ChemBase编号: 502336
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCn1c(C)cc(nc1=O)C)C)C
• InChI: InChI=1S/C15H22N6O3/c1-9-8-10(2)21(15(23)17-9)7-6-16-14(22)18-12-11(3)20(4)19-13(12)24-5/h8H,6-7H2,1-5H3,(H2,16,18,22)
• InChIKey: DVXYVSPPTWSTSS-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-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.410218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029173996
• LogD (pH = 7.4): 0.0287839
• Log P: 0.029186852
• 摩尔折射率: 103.6263 cm^3
• 极化性: 33.1459 Å^3
• 极化表面积: 100.85 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: 2
• Log P: -0.17
• LOG S: -2.8
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5