2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 542190
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c12c(c3cn(nc3)CC)c(c(nc1CCN(C(=O)c1sccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)CC)CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C19H18N6OS/c1-2-25-10-12(9-22-25)17-13(8-20)18(21)23-15-5-6-24(11-14(15)17)19(26)16-4-3-7-27-16/h3-4,7,9-10H,2,5-6,11H2,1H3,(H2,21,23)
• InChIKey: KCCCUJDQBFKLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-6-(thiophene-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(2-thienylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.148643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8139057
• LogD (pH = 7.4): 1.8141502
• Log P: 1.8141533
• 摩尔折射率: 116.5309 cm^3
• 极化性: 39.66155 Å^3
• 极化表面积: 100.83 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: 1
• Log P: 1.93
• LOG S: -3.87
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 3