N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 396128
• 分子式: C22H19ClFN5OS
• 平均质量: 455.9355632
• 单一同位素质量: 455.09828715
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nc(c2c(n1)cc(cc2)Cl)NCc1ccc(F)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCc1ccc(cc1)F)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H19ClFN5OS/c1-12-20(31-13(2)27-12)22(30)26-11-19-28-18-9-15(23)5-8-17(18)21(29-19)25-10-14-3-6-16(24)7-4-14/h3-9H,10-11H2,1-2H3,(H,26,30)(H,25,28,29)
• InChIKey: XEBXQEXIWAEUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.424701
• LogD (pH = 7.4): 4.4266543
• Log P: 4.4266796
• 摩尔折射率: 121.0647 cm^3
• 极化性: 45.758236 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: 4.67
• LOG S: -7.93
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6