3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 494768
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)NCCC(=O)NCc2ncc(nc2)C)c(F)cccc1
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H17FN4O2/c1-11-8-20-12(9-19-11)10-21-15(22)6-7-18-16(23)13-4-2-3-5-14(13)17/h2-5,8-9H,6-7,10H2,1H3,(H,18,23)(H,21,22)
• InChIKey: XDZFPEBPVGGENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{[(5-methylpyrazin-2-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.207016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17605126
• LogD (pH = 7.4): -0.17603686
• Log P: -0.17603607
• 摩尔折射率: 82.1205 cm^3
• 极化性: 31.030235 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.95
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6