4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 582534
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nccnc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H19N5O2/c1-12-2-3-13(10-15(12)22-9-8-21-17(22)24)16(23)20-5-4-14-11-18-6-7-19-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: MXPMJAZKEVTXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.82363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0110260965
• LogD (pH = 7.4): -0.011021592
• Log P: -0.01102152
• 摩尔折射率: 89.1336 cm^3
• 极化性: 33.560703 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.21
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5