3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 382589
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Nc1cc(cnc1)C
• Canonical SMILES: O=C(Nc1cncc(c1)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5O/c1-10-6-13(9-16-8-10)20-15(21)17-5-4-14-18-11(2)7-12(3)19-14/h6-9H,4-5H2,1-3H3,(H2,17,20,21)
• InChIKey: HWTPRTPOSALKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-methylpyridin-3-yl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.180041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3173237
• LogD (pH = 7.4): 1.3913727
• Log P: 1.3924297
• 摩尔折射率: 82.0487 cm^3
• 极化性: 30.390053 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4