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

• ChemBase编号: 518405
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c12c(ncn(c1=O)CCc1nnn[nH]1)sc1c2CCCC1
• Canonical SMILES: O=c1n(CCc2nnn[nH]2)cnc2c1c1CCCCc1s2
• InChI: InChI=1S/C13H14N6OS/c20-13-11-8-3-1-2-4-9(8)21-12(11)14-7-19(13)6-5-10-15-17-18-16-10/h7H,1-6H2,(H,15,16,17,18)
• InChIKey: QFPJEOZELHHBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.418122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76564604
• LogD (pH = 7.4): 0.1759196
• Log P: 1.6426666
• 摩尔折射率: 82.3817 cm^3
• 极化性: 28.603783 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.03
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3