4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 621694
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(ncn(c1=O)Cc1nnc([nH]1)C)sc1c2CCCCCC1
• Canonical SMILES: Cc1nnc([nH]1)Cn1cnc2c(c1=O)c1CCCCCCc1s2
• InChI: InChI=1S/C16H19N5OS/c1-10-18-13(20-19-10)8-21-9-17-15-14(16(21)22)11-6-4-2-3-5-7-12(11)23-15/h9H,2-8H2,1H3,(H,18,19,20)
• InChIKey: PXNMDHOWTTWPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.31172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2096682
• LogD (pH = 7.4): 2.2099915
• Log P: 2.2104692
• 摩尔折射率: 92.2354 cm^3
• 极化性: 33.008457 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2