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

• ChemBase编号: 568529
• 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)NCc2c(nccc2)N(C)C)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H21N5O2/c1-22(2)16-14(6-4-8-19-16)12-21-17(24)13-5-3-7-15(11-13)23-10-9-20-18(23)25/h3-8,11H,9-10,12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: KFODKJHIFINYSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.526159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3313417
• LogD (pH = 7.4): 1.0487745
• Log P: 1.0772463
• 摩尔折射率: 96.8142 cm^3
• 极化性: 35.656822 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.51
• LOG S: -2.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5