1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea

• ChemBase编号: 816706
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)NCCc1nc(cc(n1)C)C)c2)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-5-21(4)12-17(26)16-11-15(6-7-18(16)28-21)25-20(27)22-9-8-19-23-13(2)10-14(3)24-19/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,22,25,27)
• InChIKey: PGMLRUJIKCELMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.808796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3663516
• LogD (pH = 7.4): 2.3671026
• Log P: 2.3671124
• 摩尔折射率: 107.7517 cm^3
• 极化性: 40.578255 Å^3
• 极化表面积: 93.21 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: 3.48
• LOG S: -4.96
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5