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

• ChemBase编号: 481890
• 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)NCCNc2ncccc2C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCNc1ncccc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-5-6-15(12-16(13)24-11-10-23-19(24)26)18(25)22-9-8-21-17-14(2)4-3-7-20-17/h3-7,12H,8-11H2,1-2H3,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: ZSFVPJXXHNUADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2932228
• LogD (pH = 7.4): 1.3756006
• Log P: 1.546071
• 摩尔折射率: 102.1382 cm^3
• 极化性: 37.348408 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: 1.0
• LOG S: -2.63
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6