N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 465781
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cnc(c1)C)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-4-17(23)22-15-7-5-14(6-8-15)9-18(24)21-12-16-11-19-13(2)10-20-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: MSGZWXLACDRKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[(5-methylpyrazin-2-yl)methyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.511202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91249764
• LogD (pH = 7.4): 0.91251224
• Log P: 0.9125128
• 摩尔折射率: 92.5435 cm^3
• 极化性: 35.187546 Å^3
• 极化表面积: 83.98 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: 0.84
• LOG S: -2.3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7