11-methyl-5-(pyrimidin-4-ylmethyl)-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: 475930
• 分子式: C15H11N5OS
• 平均质量: 309.34574
• 单一同位素质量: 309.068431
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1ncncc1
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)Cc1ccncn1
• InChI: InChI=1S/C15H11N5OS/c1-9-2-3-11-12-13(22-14(11)19-9)15(21)20(8-18-12)6-10-4-5-16-7-17-10/h2-5,7-8H,6H2,1H3
• InChIKey: JDOPXECLLSVUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-5-(pyrimidin-4-ylmethyl)-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: 11-methyl-5-(pyrimidin-4-ylmethyl)-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: 7-methyl-3-(pyrimidin-4-ylmethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.120424
• LogD (pH = 7.4): 1.1204759
• Log P: 1.1204765
• 摩尔折射率: 84.0622 cm^3
• 极化性: 31.049631 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.9
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2