2-amino-4-[2-(benzyloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 757257
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OCc1ccccc1)CNCC2
• InChI: InChI=1S/C22H20N4O/c23-12-17-21(18-13-25-11-10-19(18)26-22(17)24)16-8-4-5-9-20(16)27-14-15-6-2-1-3-7-15/h1-9,25H,10-11,13-14H2,(H2,24,26)
• InChIKey: OJPCGCOCNATQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11747999
• LogD (pH = 7.4): 1.4654171
• Log P: 3.219289
• 摩尔折射率: 106.8284 cm^3
• 极化性: 41.753925 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.91
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4