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

• ChemBase编号: 778146
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c12c(ncn(c1=O)C(CO)CC)sc1c2CCCC1
• Canonical SMILES: CCC(n1cnc2c(c1=O)c1CCCCc1s2)CO
• InChI: InChI=1S/C14H18N2O2S/c1-2-9(7-17)16-8-15-13-12(14(16)18)10-5-3-4-6-11(10)19-13/h8-9,17H,2-7H2,1H3
• InChIKey: YDNULASAYBRHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxybutan-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-hydroxybutan-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)propyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.728202
• LogD (pH = 7.4): 2.7285404
• Log P: 2.7285447
• 摩尔折射率: 76.7172 cm^3
• 极化性: 28.163937 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: 2.19
• LOG S: -3.1
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3