N-(5-cyanopyridin-2-yl)-4-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}benzamide

• ChemBase编号: 714454
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(C=CC1)C(C)C)Cc1ccc(C(=O)Nc2ncc(C#N)cc2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1ccc(cc1)CN1CC=CC1C(C)C
• InChI: InChI=1S/C21H22N4O/c1-15(2)19-4-3-11-25(19)14-16-5-8-18(9-6-16)21(26)24-20-10-7-17(12-22)13-23-20/h3-10,13,15,19H,11,14H2,1-2H3,(H,23,24,26)
• InChIKey: GJJWOQCNJFYBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyanopyridin-2-yl)-4-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}benzamide
• IUPAC传统名: N-(5-cyanopyridin-2-yl)-4-[(2-isopropyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• 别名: N-(5-cyanopyridin-2-yl)-4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.601282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6637024
• LogD (pH = 7.4): 2.2220547
• Log P: 3.8991697
• 摩尔折射率: 105.7764 cm^3
• 极化性: 39.164444 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5