3-[(2-fluorophenyl)formamido]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]propanamide

• ChemBase编号: 701996
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)NCCC(=O)N(C(c2ncncc2)C)C)c(F)cccc1
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O2/c1-12(15-7-9-19-11-21-15)22(2)16(23)8-10-20-17(24)13-5-3-4-6-14(13)18/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,24)
• InChIKey: AEOJQDLMJXMUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• 别名: 2-fluoro-N-{3-[methyl(1-pyrimidin-4-ylethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9968463
• LogD (pH = 7.4): 0.9968678
• Log P: 0.99686855
• 摩尔折射率: 87.8977 cm^3
• 极化性: 32.93552 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.17
• LOG S: -3.06
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6