4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 4544
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: O=c1n(Cc2nnn[nH]2)cnc2c1c1CCCCc1s2
• Canonical SMILES: O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1
• InChI: InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
• InChIKey: QSBQXAOOVSQABJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443360; 160967976
• PubChem CID: 6458152

理论计算性质

JChem

• Acid pKa: 4.0980086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32272112
• LogD (pH = 7.4): -0.070211224
• Log P: 1.5329788
• 摩尔折射率: 77.6823 cm^3
• 极化性: 26.781466 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.19
• LOG S: -3.37
• 溶解度: 1.22e-01 g/l

详细说明

DrugBank - DB06889

Drug information: experimental