3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 557511
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O4/c1-14-12-15(2)24(20(26)22-14)10-9-21-19(25)23-17-7-3-4-8-18(17)28-13-16-6-5-11-27-16/h3-4,7-8,12,16H,5-6,9-11,13H2,1-2H3,(H2,21,23,25)
• InChIKey: IXRJLNYVPXTDGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.985188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2258967
• LogD (pH = 7.4): 1.2258862
• Log P: 1.225897
• 摩尔折射率: 107.5144 cm^3
• 极化性: 40.085014 Å^3
• 极化表面积: 92.26 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: 0.51
• LOG S: -2.45
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7