2-amino-4-(2-ethoxyphenyl)-6-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 390649
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)Cc1ncccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1c2CN(CCc2nc(c1C#N)N)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-2-29-21-9-4-3-8-17(21)22-18(13-24)23(25)27-20-10-12-28(15-19(20)22)14-16-7-5-6-11-26-16/h3-9,11H,2,10,12,14-15H2,1H3,(H2,25,27)
• InChIKey: ALNCLANCNWYPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethoxyphenyl)-6-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethoxyphenyl)-6-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethoxyphenyl)-6-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.443321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3338333
• LogD (pH = 7.4): 2.6838255
• Log P: 2.8229444
• 摩尔折射率: 114.1926 cm^3
• 极化性: 44.520584 Å^3
• 极化表面积: 88.06 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.37
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5