2-amino-4-(3-chloro-4,5-diethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 461980
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(c2cc(c(c(c2)OCC)OCC)Cl)c2c(nc1N)CCNC2)C#N
• Canonical SMILES: CCOc1cc(cc(c1OCC)Cl)c1c2CNCCc2nc(c1C#N)N
• InChI: InChI=1S/C19H21ClN4O2/c1-3-25-16-8-11(7-14(20)18(16)26-4-2)17-12(9-21)19(22)24-15-5-6-23-10-13(15)17/h7-8,23H,3-6,10H2,1-2H3,(H2,22,24)
• InChIKey: DWTWVUUDBNOWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4,5-diethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4,5-diethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4,5-diethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.51648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4517251
• LogD (pH = 7.4): 0.8846812
• Log P: 2.6548054
• 摩尔折射率: 102.981 cm^3
• 极化性: 40.19799 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.0
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5