3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 691093
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)NCC1=O)c1cc(NC(=O)N(C(Cc2ncccc2C)C)C)ccc1
• Canonical SMILES: CN(C(Cc1ncccc1C)C)C(=O)Nc1cccc(c1)N1C(=O)CNC1=O
• InChI: InChI=1S/C20H23N5O3/c1-13-6-5-9-21-17(13)10-14(2)24(3)20(28)23-15-7-4-8-16(11-15)25-18(26)12-22-19(25)27/h4-9,11,14H,10,12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: BHSVYUHKTFNLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N'-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.7546015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4089969
• LogD (pH = 7.4): 1.5362964
• Log P: 1.5382128
• 摩尔折射率: 105.1464 cm^3
• 极化性: 39.54917 Å^3
• 极化表面积: 94.64 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: 1.44
• LOG S: -1.91
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5