5-[2-(1H-imidazol-4-yl)ethyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 387389
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)CCc1c[nH]cn1
• InChI: InChI=1S/C15H13N5OS/c1-9-2-3-11-12-13(22-14(11)19-9)15(21)20(8-18-12)5-4-10-6-16-7-17-10/h2-3,6-8H,4-5H2,1H3,(H,16,17)
• InChIKey: NBJOAMMKQXYLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-imidazol-4-yl)ethyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-[2-(1H-imidazol-4-yl)ethyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-[2-(1H-imidazol-4-yl)ethyl]-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.101631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37353855
• LogD (pH = 7.4): 1.1105559
• Log P: 1.1625296
• 摩尔折射率: 85.0521 cm^3
• 极化性: 31.495338 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.13
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3