N-(2-cyclohexaneamido-5-methylphenyl)pyrazine-2-carboxamide

• ChemBase编号: 332492
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)c1nccnc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1nccnc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H22N4O2/c1-13-7-8-15(22-18(24)14-5-3-2-4-6-14)16(11-13)23-19(25)17-12-20-9-10-21-17/h7-12,14H,2-6H2,1H3,(H,22,24)(H,23,25)
• InChIKey: HJQLKPUYXVESJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclohexaneamido-5-methylphenyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(2-cyclohexaneamido-5-methylphenyl)pyrazine-2-carboxamide
• 别名: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.258765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.880269
• LogD (pH = 7.4): 2.880213
• Log P: 2.88027
• 摩尔折射率: 98.0121 cm^3
• 极化性: 36.28036 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4