N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 393943
• 分子式: C20H21ClN6OS
• 平均质量: 428.93834
• 单一同位素质量: 428.118608
• SMILES: c1(c2c(nc(n1)CNC(=O)CSc1ncccn1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(CSc1ncccn1)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN6OS/c21-13-6-7-16-15(10-13)19(25-14-4-1-2-5-14)27-17(26-16)11-24-18(28)12-29-20-22-8-3-9-23-20/h3,6-10,14H,1-2,4-5,11-12H2,(H,24,28)(H,25,26,27)
• InChIKey: WSEKGTQIGPQITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.05715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5836868
• LogD (pH = 7.4): 3.585024
• Log P: 3.58505
• 摩尔折射率: 116.9694 cm^3
• 极化性: 45.147346 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -6.12
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7