5-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 703104
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCCOc3cc1C)N1CCC2CC1
• InChI: InChI=1S/C20H20N4O2/c1-11-8-15-16(26-7-6-25-15)9-13(11)17-14(10-21)20(22)23-18-12-2-4-24(5-3-12)19(17)18/h8-9,12H,2-7H2,1H3,(H2,22,23)
• InChIKey: GQZBTYRGYJRHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.571932
• LogD (pH = 7.4): 2.5866597
• Log P: 2.586851
• 摩尔折射率: 100.5297 cm^3
• 极化性: 38.229145 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 1