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

• ChemBase编号: 780737
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1c(C#N)c(N)nc2c1N1CCC2CC1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-25-14-8-15(26-2)13(20)7-11(14)16-12(9-21)19(22)23-17-10-3-5-24(6-4-10)18(16)17/h7-8,10H,3-6H2,1-2H3,(H2,22,23)
• InChIKey: KAKHXERLUARVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(5-chloro-2,4-dimethoxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(5-chloro-2,4-dimethoxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(5-chloro-2,4-dimethoxyphenyl)-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): 2.8430312
• LogD (pH = 7.4): 2.8489234
• Log P: 2.848999
• 摩尔折射率: 102.2623 cm^3
• 极化性: 39.08224 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: 3.35
• LOG S: -5.03
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3