3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

• ChemBase编号: 346359
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(c2cc(NC(=O)NCCCNc3ncc(cc3)C)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-7-9-19(24-14-15)22-11-4-12-23-21(28)25-17-5-3-6-18(13-17)26-16(2)8-10-20(26)27/h3,5-7,9,13-14,16H,4,8,10-12H2,1-2H3,(H,22,24)(H2,23,25,28)
• InChIKey: FFAYXJKEVGQGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• IUPAC传统名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.28438
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8518328
• LogD (pH = 7.4): 1.9240937
• Log P: 2.0711064
• 摩尔折射率: 112.1334 cm^3
• 极化性: 41.303856 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7