13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 371047
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C16H17N5OS2/c1-2-4-23-15-18-7-10(8-19-15)11-6-13(22)17-9-12-14(11)21-3-5-24-16(21)20-12/h3,5,7-8,11H,2,4,6,9H2,1H3,(H,17,22)
• InChIKey: WEAMYTASNCQRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[2-(propylthio)pyrimidin-5-yl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.150315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.541624
• LogD (pH = 7.4): 1.5468482
• Log P: 1.546916
• 摩尔折射率: 107.4614 cm^3
• 极化性: 36.256474 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4