N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 745196
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21FN4O3/c1-12-11-13(2)23(18(26)22-12)10-9-20-16(24)7-8-21-17(25)14-5-3-4-6-15(14)19/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: UUECBZBWDPUZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.247301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18588555
• LogD (pH = 7.4): 0.18588555
• Log P: 0.1858861
• 摩尔折射率: 96.0545 cm^3
• 极化性: 35.344467 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7