1-ethyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 855336
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(c(NC(=O)N(Cc2ccncc2)CC)ccc1)C)N1CCCC1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1C)C(=O)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-3-24(15-17-9-11-22-12-10-17)21(27)23-19-8-6-7-18(16(19)2)20(26)25-13-4-5-14-25/h6-12H,3-5,13-15H2,1-2H3,(H,23,27)
• InChIKey: XQCPGFOFBGAZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N-ethyl-N'-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2959914
• LogD (pH = 7.4): 2.4039626
• Log P: 2.4055827
• 摩尔折射率: 108.0494 cm^3
• 极化性: 39.95254 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5