N-[4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 571047
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(NC(Cc1nccnc1)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cc1nccnc1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-4-18(24)23-16-7-5-15(6-8-16)12-19(25)22-14(2)11-17-13-20-9-10-21-17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GPGAVVOCICOYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-[(1-methyl-2-pyrazin-2-ylethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.117291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.434726
• LogD (pH = 7.4): 1.4347302
• Log P: 1.4347304
• 摩尔折射率: 97.0702 cm^3
• 极化性: 37.104362 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8