3-cyclopropaneamido-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 402543
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(Nc1cc(C(=O)NCc2ncc(nc2)C)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H20N4O2/c1-11-3-4-14(7-16(11)22-18(24)13-5-6-13)17(23)21-10-15-9-19-12(2)8-20-15/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: SQNOUGKUFDRCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.747066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0804452
• LogD (pH = 7.4): 1.0804601
• Log P: 1.0804604
• 摩尔折射率: 91.7046 cm^3
• 极化性: 34.175377 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.9
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5