3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(3-methoxyphenyl)urea

• ChemBase编号: 754707
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-9-12(2)19-15(18-11)7-8-17-16(21)20-13-5-4-6-14(10-13)22-3/h4-6,9-10H,7-8H2,1-3H3,(H2,17,20,21)
• InChIKey: XBLZXZDHQDEJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(3-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(3-methoxyphenyl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(3-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.159771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9295431
• LogD (pH = 7.4): 1.9302955
• Log P: 1.9303058
• 摩尔折射率: 85.6276 cm^3
• 极化性: 32.040024 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5