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

• ChemBase编号: 477023
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c12c(c3cn(nc3)CC)c(c(nc1CCN(C2)c1ccc(cc1)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)CC)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6/c1-2-27-11-13(10-24-27)19-16(9-22)20(23)25-18-7-8-26(12-17(18)19)15-5-3-14(21)4-6-15/h3-6,10-11H,2,7-8,12H2,1H3,(H2,23,25)
• InChIKey: BBFMIGUSMJFTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 115.4142 cm^3
• 极化性: 38.86672 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.412285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8516717
• LogD (pH = 7.4): 2.8539956
• Log P: 2.8540254

Provided by Chembridge

• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.76