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

• ChemBase编号: 414259
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCNc2cnccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H21N5O2/c1-13-4-5-14(11-16(13)23-10-9-22-18(23)25)17(24)21-8-7-20-15-3-2-6-19-12-15/h2-6,11-12,20H,7-10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZCXPFBUJOPVHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16173083
• LogD (pH = 7.4): 0.43281057
• Log P: 0.43819216
• 摩尔折射率: 96.7835 cm^3
• 极化性: 35.586666 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.22
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6