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

• ChemBase编号: 423152
• 分子式: C14H17N5OS2
• 平均质量: 335.44768
• 单一同位素质量: 335.08745219
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C14H17N5OS2/c1-2-3-21-14-17-5-8(6-18-14)9-4-11(20)16-7-10-12(9)22-13(15)19-10/h5-6,9H,2-4,7H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: PVQAHODKQXFXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[2-(propylthio)pyrimidin-5-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: 13.076859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5156267
• LogD (pH = 7.4): 1.5312161
• Log P: 1.5314199
• 摩尔折射率: 89.2957 cm^3
• 极化性: 33.53594 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4