5-amino-3-(2,4-dimethoxy-3-methylphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 835976
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(C)c(OC)ccc1c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H22N4O2/c1-11-15(25-2)5-4-13(19(11)26-3)16-14(10-21)20(22)23-17-12-6-8-24(9-7-12)18(16)17/h4-5,12H,6-9H2,1-3H3,(H2,22,23)
• InChIKey: NIBJXJQOQZYINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(2,4-dimethoxy-3-methylphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(2,4-dimethoxy-3-methylphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(2,4-dimethoxy-3-methylphenyl)-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): 2.7513843
• LogD (pH = 7.4): 2.758287
• Log P: 2.7583756
• 摩尔折射率: 102.4987 cm^3
• 极化性: 38.96366 Å^3
• 极化表面积: 84.4 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: 3.21
• LOG S: -4.76
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3