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

• ChemBase编号: 539987
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)N(CCNC(=O)c2c(c(NCc3ncccc3)ccc2)C)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-14-16(18(25)21-9-11-24-12-10-22-19(24)26)6-4-7-17(14)23-13-15-5-2-3-8-20-15/h2-8,23H,9-13H2,1H3,(H,21,25)(H,22,26)
• InChIKey: LLMSEOALMOYWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5703508
• LogD (pH = 7.4): 0.5859754
• Log P: 0.5861787
• 摩尔折射率: 101.0963 cm^3
• 极化性: 37.435078 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: 0.29
• LOG S: -2.03
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7