11-amino-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: 123873
• 分子式: C10H10N6O2
• 平均质量: 246.2254
• 单一同位素质量: 246.08652359
• SMILES: n12c(nc(n2)COC)ncc2c1ccn(c2=O)N
• Canonical SMILES: COCc1nn2c(n1)ncc1c2ccn(c1=O)N
• InChI: InChI=1S/C10H10N6O2/c1-18-5-8-13-10-12-4-6-7(16(10)14-8)2-3-15(11)9(6)17/h2-4H,5,11H2,1H3
• InChIKey: QEBYFYBYLUKIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-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-amino-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-amino-2-(methoxymethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

登记号

• PubChem SID: 162218226
• PubChem CID: 28760743

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08793097
• LogD (pH = 7.4): -0.086639665
• Log P: -0.08662318
• 摩尔折射率: 76.4221 cm^3
• 极化性: 23.054214 Å^3
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true