5-(furan-3-ylmethyl)-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: 712486
• 分子式: C15H11N3O2S
• 平均质量: 297.33174
• 单一同位素质量: 297.05719761
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1cocc1
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)Cc1cocc1
• InChI: InChI=1S/C15H11N3O2S/c1-9-2-3-11-12-13(21-14(11)17-9)15(19)18(8-16-12)6-10-4-5-20-7-10/h2-5,7-8H,6H2,1H3
• InChIKey: LINNJEYVGGIIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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-(3-furylmethyl)-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1027155
• LogD (pH = 7.4): 2.1027598
• Log P: 2.1027606
• 摩尔折射率: 80.4335 cm^3
• 极化性: 29.706675 Å^3
• 极化表面积: 58.7 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: 0
• Log P: 1.79
• LOG S: -2.9
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2