5-(2-hydroxypropyl)-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: 740899
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CC(O)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)sc1c2ccc(n1)C)O
• InChI: InChI=1S/C13H13N3O2S/c1-7-3-4-9-10-11(19-12(9)15-7)13(18)16(6-14-10)5-8(2)17/h3-4,6,8,17H,5H2,1-2H3
• InChIKey: WHKVQNDQSGMKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9644534
• LogD (pH = 7.4): 0.9645141
• Log P: 0.9645149
• 摩尔折射率: 74.0186 cm^3
• 极化性: 27.560074 Å^3
• 极化表面积: 65.79 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: 0.62
• LOG S: -1.74
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2