N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 773260
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: c1(c2c(nc(n1)CNC(=O)c1scnc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1cncs1
• InChI: InChI=1S/C18H18ClN5OS/c19-11-5-6-14-13(7-11)17(22-12-3-1-2-4-12)24-16(23-14)9-21-18(25)15-8-20-10-26-15/h5-8,10,12H,1-4,9H2,(H,21,25)(H,22,23,24)
• InChIKey: WLWWVYDIXODQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3902283
• LogD (pH = 7.4): 3.3915155
• Log P: 3.3915362
• 摩尔折射率: 103.6167 cm^3
• 极化性: 39.6114 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.09
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5