N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 427640
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(c2c(nc(n1)CNC(=O)C1NC(=O)CC1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22FN5O2/c1-13-5-4-7-15-20(13)27-18(12-25-22(30)17-9-10-19(29)26-17)28-21(15)24-11-14-6-2-3-8-16(14)23/h2-8,17H,9-12H2,1H3,(H,25,30)(H,26,29)(H,24,27,28)
• InChIKey: JOUSARFHLCXEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 11.122664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7784119
• LogD (pH = 7.4): 2.789561
• Log P: 2.7897813
• 摩尔折射率: 112.05 cm^3
• 极化性: 42.77728 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -4.23
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6