N-[(5-methylpyrazin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 646685
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-14-10-21-16(11-20-14)12-22-18(24)8-4-5-9-23-13-15-6-2-3-7-17(15)19(23)25/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H,22,24)
• InChIKey: ZLDTZEVZBZPJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.729894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38937998
• LogD (pH = 7.4): 0.38939503
• Log P: 0.38939524
• 摩尔折射率: 94.7114 cm^3
• 极化性: 36.096973 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.28
• LOG S: -3.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7