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

• ChemBase编号: 641352
• 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)c1ncsc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1cscn1
• InChI: InChI=1S/C18H18ClN5OS/c19-11-5-6-14-13(7-11)17(22-12-3-1-2-4-12)24-16(23-14)8-20-18(25)15-9-26-10-21-15/h5-7,9-10,12H,1-4,8H2,(H,20,25)(H,22,23,24)
• InChIKey: XVKFQJCDNZIJCX-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-4-carboxamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.163273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.603757
• LogD (pH = 7.4): 3.6050363
• Log P: 3.6050527
• 摩尔折射率: 103.4606 cm^3
• 极化性: 39.606586 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: 4.25
• LOG S: -6.12
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5