3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 779122
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCc2nc(cc(n2)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-12-14(2)22-17(21-13)8-9-20-18(26)23-15-4-6-16(7-5-15)25-11-10-24(3)19(25)27/h4-7,12H,8-11H2,1-3H3,(H2,20,23,26)
• InChIKey: AWFSKXFAZOHYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3235755
• LogD (pH = 7.4): 1.324329
• Log P: 1.3243389
• 摩尔折射率: 103.6444 cm^3
• 极化性: 38.50713 Å^3
• 极化表面积: 90.46 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: 1.42
• LOG S: -3.1
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5