2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 403645
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(c(c(nc1CCN(C(=O)c1nccnc1)C2)N)C#N)c1c(cccc1C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)cccc1C)CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H20N6O/c1-13-4-3-5-14(2)19(13)20-15(10-23)21(24)27-17-6-9-28(12-16(17)20)22(29)18-11-25-7-8-26-18/h3-5,7-8,11H,6,9,12H2,1-2H3,(H2,24,27)
• InChIKey: QLECQGZXVSLMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2,6-dimethylphenyl)-6-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.252628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.092914
• LogD (pH = 7.4): 2.093939
• Log P: 2.0939522
• 摩尔折射率: 111.3856 cm^3
• 极化性: 42.31229 Å^3
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.22
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 2