N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 582174
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CC(=O)NC1)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)C2CNC(=O)C2)nc2c1cccc2
• InChI: InChI=1S/C25H28N6O3/c1-34-21-9-5-4-8-20(21)30-10-12-31(13-11-30)24-18-6-2-3-7-19(18)28-22(29-24)16-27-25(33)17-14-23(32)26-15-17/h2-9,17H,10-16H2,1H3,(H,26,32)(H,27,33)
• InChIKey: JDIHRENIEAEUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.968276
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3918333
• LogD (pH = 7.4): 2.4001057
• Log P: 2.4002132
• 摩尔折射率: 129.6824 cm^3
• 极化性: 49.811764 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.35
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5