4-(1-hydroxy-3-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 721800
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c12c(ncn(c1=O)C(C(C)C)CO)sc1c2CCCC1
• Canonical SMILES: OCC(n1cnc2c(c1=O)c1CCCCc1s2)C(C)C
• InChI: InChI=1S/C15H20N2O2S/c1-9(2)11(7-18)17-8-16-14-13(15(17)19)10-5-3-4-6-12(10)20-14/h8-9,11,18H,3-7H2,1-2H3
• InChIKey: UGMLYEWEHNEXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-3-methylbutan-2-yl)-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-(1-hydroxy-3-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.070386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.093124
• LogD (pH = 7.4): 3.0935128
• Log P: 3.0935175
• 摩尔折射率: 81.1888 cm^3
• 极化性: 29.996105 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.54
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3