N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 433371
• 分子式: C21H18FN5OS
• 平均质量: 407.4639232
• 单一同位素质量: 407.12160944
• SMILES: c1(c2c(nc(n1)CNC(=O)c1scnc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNC(=O)c2cncs2)nc2c1cccc2C
• InChI: InChI=1S/C21H18FN5OS/c1-13-5-4-7-15-19(13)26-18(11-25-21(28)17-10-23-12-29-17)27-20(15)24-9-14-6-2-3-8-16(14)22/h2-8,10,12H,9,11H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: SZNLIQBEYUBMPX-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.388618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9123552
• LogD (pH = 7.4): 3.9235554
• Log P: 3.9237044
• 摩尔折射率: 112.2689 cm^3
• 极化性: 42.10513 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.77
• LOG S: -6.53
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6