4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase编号: 409308
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCNc2cnccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-14-5-6-15(12-17(14)24-11-10-23-19(24)26)18(25)22-9-3-8-21-16-4-2-7-20-13-16/h2,4-7,12-13,21H,3,8-11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: DKDCEDYIUGKRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[3-(3-pyridinylamino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.82752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1889531
• LogD (pH = 7.4): 0.49176297
• Log P: 0.4981519
• 摩尔折射率: 101.6489 cm^3
• 极化性: 37.423916 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: -0.57
• LOG S: -2.6
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7