N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 341096
• 分子式: C22H20ClF3N4O
• 平均质量: 448.8686096
• 单一同位素质量: 448.12777362
• SMILES: c1(c2c(nc(n1)CNC(=O)c1c(C(F)(F)F)cccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N4O/c23-13-9-10-18-16(11-13)20(28-14-5-1-2-6-14)30-19(29-18)12-27-21(31)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-11,14H,1-2,5-6,12H2,(H,27,31)(H,28,29,30)
• InChIKey: HFYNRZYQPDNTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.883605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.540653
• LogD (pH = 7.4): 5.5419345
• Log P: 5.5419507
• 摩尔折射率: 114.5979 cm^3
• 极化性: 42.818203 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.82
• LOG S: -7.86
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5