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

• ChemBase编号: 232156
• 分子式: C19H20N2OS2
• 平均质量: 356.5049
• 单一同位素质量: 356.10170527
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccccc1
• InChI: InChI=1S/C19H20N2OS2/c1-12-7-8-14-15(11-12)24-17-16(14)18(22)21(19(23)20-17)10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,23)
• InChIKey: ZGMDDXCAAKUXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(2-phenylethyl)-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: 11-methyl-4-(2-phenylethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-7-methyl-3-phenethyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03945337
• PubChem SID: 164288066
• PubChem CID: 3471855

理论计算性质

• Acid pKa: 6.538357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7810097
• LogD (pH = 7.4): 5.081191
• Log P: 5.815313
• 摩尔折射率: 103.1571 cm^3
• 极化性: 38.336033 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.329

产品相关信息

• 纯度: 95%