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

• ChemBase编号: 790022
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C19H20N4O/c1-11-3-4-13(15(9-11)24-2)16-14(10-20)19(21)22-17-12-5-7-23(8-6-12)18(16)17/h3-4,9,12H,5-8H2,1-2H3,(H2,21,22)
• InChIKey: VSHUMTYSHNRBOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.909645
• LogD (pH = 7.4): 2.9159658
• Log P: 2.916047
• 摩尔折射率: 96.0355 cm^3
• 极化性: 36.455383 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.8
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2