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

• ChemBase编号: 555876
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H18N4O4/c1-10-7-11(2)20(16(22)18-10)6-5-17-15(21)19-12-3-4-13-14(8-12)24-9-23-13/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,19,21)
• InChIKey: DHOJTOUBVWTRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5882125
• LogD (pH = 7.4): 0.58821243
• Log P: 0.58821267
• 摩尔折射率: 88.5634 cm^3
• 极化性: 32.736748 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4