2-methyl-N-{4-methyl-2-[3-(pyrazin-2-yl)propanamido]phenyl}benzamide

• ChemBase编号: 795012
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(Nc1c(NC(=O)CCc2nccnc2)cc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1C)CCc1cnccn1
• InChI: InChI=1S/C22H22N4O2/c1-15-7-9-19(26-22(28)18-6-4-3-5-16(18)2)20(13-15)25-21(27)10-8-17-14-23-11-12-24-17/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: SWNFDPLQCWSTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-methyl-2-[3-(pyrazin-2-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 2-methyl-N-{4-methyl-2-[3-(pyrazin-2-yl)propanamido]phenyl}benzamide
• 别名: 2-methyl-N-{4-methyl-2-[(3-pyrazin-2-ylpropanoyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.870837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.047159
• LogD (pH = 7.4): 3.0471618
• Log P: 3.0471632
• 摩尔折射率: 111.1222 cm^3
• 极化性: 40.985966 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: 1.76
• LOG S: -3.43
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6