11-hydroxy-4-(methoxymethyl)-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase编号: 124202
• 分子式: C10H9N5O3
• 平均质量: 247.21016
• 单一同位素质量: 247.07053917
• SMILES: n12c(nc(n2)COC)ncc2c1ccn(c2=O)O
• Canonical SMILES: COCc1nn2c(n1)ncc1c2ccn(c1=O)O
• InChI: InChI=1S/C10H9N5O3/c1-18-5-8-12-10-11-4-6-7(15(10)13-8)2-3-14(17)9(6)16/h2-4,17H,5H2,1H3
• InChIKey: DFAIALWNKFHRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-hydroxy-4-(methoxymethyl)-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC传统名: 11-hydroxy-4-(methoxymethyl)-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• 别名: 7-hydroxy-2-(methoxymethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

登记号

• PubChem SID: 162218555
• PubChem CID: 49651993

理论计算性质

• Acid pKa: 6.6508536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07899221
• LogD (pH = 7.4): -0.85796237
• Log P: -0.049494136
• 摩尔折射率: 73.7026 cm^3
• 极化性: 22.305973 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true