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

• ChemBase编号: 523483
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1c2N3CCC(c2nc(c1C#N)N)CC3
• InChI: InChI=1S/C20H22N4O2/c1-25-11-14-9-13(3-4-16(14)26-2)17-15(10-21)20(22)23-18-12-5-7-24(8-6-12)19(17)18/h3-4,9,12H,5-8,11H2,1-2H3,(H2,22,23)
• InChIKey: JHXOEIXUOUJNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-[4-methoxy-3-(methoxymethyl)phenyl]-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): 2.261811
• LogD (pH = 7.4): 2.2781894
• Log P: 2.2784023
• 摩尔折射率: 102.5614 cm^3
• 极化性: 39.046047 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.53
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4