6-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 858206
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNc2nc3COc4c(Cc3c(=O)[nH]2)cccc4)nc(n1)C
• InChI: InChI=1S/C18H17N5O3/c1-10-20-12(7-16(24)21-10)8-19-18-22-14-9-26-15-5-3-2-4-11(15)6-13(14)17(25)23-18/h2-5,7H,6,8-9H2,1H3,(H,20,21,24)(H2,19,22,23,25)
• InChIKey: GSAJWISYWLWFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.009116
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.145688
• LogD (pH = 7.4): 2.1441586
• Log P: 2.153925
• 摩尔折射率: 95.2144 cm^3
• 极化性: 35.482407 Å^3
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.16
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 3