4-cyclopentyl-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 234741
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)C1CCCC1
• InChI: InChI=1S/C16H20N2OS2/c1-9-6-7-11-12(8-9)21-14-13(11)15(19)18(16(20)17-14)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,17,20)
• InChIKey: FRXFGMWTNXDVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-cyclopentyl-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-cyclopentyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06342816
• PubChem SID: 164290651
• PubChem CID: 3864273

理论计算性质

• Acid pKa: 6.5058446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1201673
• LogD (pH = 7.4): 4.4056096
• Log P: 5.1568804
• 摩尔折射率: 90.2027 cm^3
• 极化性: 33.554325 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.704

产品相关信息

• 纯度: 95%