8-[2-(ethylsulfanyl)pyrimidin-5-yl]-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 544968
• 分子式: C17H21N5O2S2
• 平均质量: 391.51094
• 单一同位素质量: 391.11366694
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)SCC)N1CCOCC1
• Canonical SMILES: CCSc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2S2/c1-2-25-16-19-8-11(9-20-16)12-7-14(23)18-10-13-15(12)26-17(21-13)22-3-5-24-6-4-22/h8-9,12H,2-7,10H2,1H3,(H,18,23)
• InChIKey: SYAOEUDENZXDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylsulfanyl)pyrimidin-5-yl]-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-[2-(ethylsulfanyl)pyrimidin-5-yl]-2-(morpholin-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-[2-(ethylthio)pyrimidin-5-yl]-2-morpholin-4-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.268269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7271438
• LogD (pH = 7.4): 1.7273636
• Log P: 1.7273669
• 摩尔折射率: 103.5744 cm^3
• 极化性: 39.043842 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.39
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4