N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(thiophen-2-yl)propanamide

• ChemBase编号: 468940
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1sccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H23FN4OS/c1-16-6-4-9-19-23(16)28-21(15-26-22(30)12-11-18-8-5-13-31-18)29-24(19)27-14-17-7-2-3-10-20(17)25/h2-10,13H,11-12,14-15H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: BGLDPFVCRUIUNW-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]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(thiophen-2-yl)propanamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.774353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5922556
• LogD (pH = 7.4): 5.603473
• Log P: 5.6036196
• 摩尔折射率: 122.9727 cm^3
• 极化性: 46.845947 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.52
• LOG S: -7.16
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8