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

• ChemBase编号: 232344
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: c12c(nc(n(c1=O)CCC(C)C)S)sc1c2CCC(C1)C
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C)C
• InChI: InChI=1S/C16H22N2OS2/c1-9(2)6-7-18-15(19)13-11-5-4-10(3)8-12(11)21-14(13)17-16(18)20/h9-10H,4-8H2,1-3H3,(H,17,20)
• InChIKey: NAYUFDKNQOJCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methyl-butyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD04611997
• PubChem SID: 164288254
• PubChem CID: 3338090

理论计算性质

• Acid pKa: 6.555128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3801346
• LogD (pH = 7.4): 4.688065
• Log P: 5.413097
• 摩尔折射率: 92.2117 cm^3
• 极化性: 34.276283 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): 5.218

产品相关信息

• 纯度: 95%