N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 416340
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C29H28FN5O2/c1-19-8-7-12-23-28(19)33-25(34-29(23)32-15-21-11-5-6-13-24(21)30)16-31-26(36)18-35-17-22(14-27(35)37)20-9-3-2-4-10-20/h2-13,22H,14-18H2,1H3,(H,31,36)(H,32,33,34)
• InChIKey: DWAWTCDQHPJILT-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]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.497863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.377328
• LogD (pH = 7.4): 4.388556
• Log P: 4.3887043
• 摩尔折射率: 141.768 cm^3
• 极化性: 54.200954 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -6.7
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8