13-[2-(propylamino)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: 766020
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C16H18N6OS/c1-2-3-17-15-19-7-10(8-20-15)11-6-13(23)18-9-12-14(11)22-4-5-24-16(22)21-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,23)(H,17,19,20)
• InChIKey: RBWNYEQZQDHVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[2-(propylamino)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-(propylamino)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-(propylamino)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: 13.2933855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48825866
• LogD (pH = 7.4): 0.49516588
• Log P: 0.49525493
• 摩尔折射率: 104.8471 cm^3
• 极化性: 34.33195 Å^3
• 极化表面积: 84.21 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: 0.6
• LOG S: -2.21
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4