N-(2,4-difluorophenyl)-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 582743
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C20H18F2N4O/c1-26(13-17-11-23-8-9-24-17)12-14-2-4-15(5-3-14)20(27)25-19-7-6-16(21)10-18(19)22/h2-11H,12-13H2,1H3,(H,25,27)
• InChIKey: JRRLNRQCZCSCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.169437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6997471
• LogD (pH = 7.4): 2.619859
• Log P: 2.6625314
• 摩尔折射率: 100.3436 cm^3
• 极化性: 37.121487 Å^3
• 极化表面积: 58.12 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: 1.83
• LOG S: -3.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6