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

• ChemBase编号: 820590
• 分子式: C24H24FN5OS
• 平均质量: 449.5436632
• 单一同位素质量: 449.16855963
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1c(ncs1)C)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24FN5OS/c1-15-6-5-8-18-23(15)29-21(13-26-22(31)11-10-20-16(2)28-14-32-20)30-24(18)27-12-17-7-3-4-9-19(17)25/h3-9,14H,10-13H2,1-2H3,(H,26,31)(H,27,29,30)
• InChIKey: QHGLXMVGFDOYEY-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-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.613453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6094146
• LogD (pH = 7.4): 4.621007
• Log P: 4.621159
• 摩尔折射率: 125.6668 cm^3
• 极化性: 47.73243 Å^3
• 极化表面积: 79.8 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: 3.67
• LOG S: -6.95
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8