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

• ChemBase编号: 471741
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: n1(nc(cc1C)C)c1c(c2c(c(nc3c2CNCC3)N)C#N)cc(cc1)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)ccc1n1nc(cc1C)C)CNCC2
• InChI: InChI=1S/C20H19FN6/c1-11-7-12(2)27(26-11)18-4-3-13(21)8-14(18)19-15(9-22)20(23)25-17-5-6-24-10-16(17)19/h3-4,7-8,24H,5-6,10H2,1-2H3,(H2,23,25)
• InChIKey: WNUUNYCPQNSPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.455538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8918798
• LogD (pH = 7.4): 0.45557305
• Log P: 2.211939
• 摩尔折射率: 104.0719 cm^3
• 极化性: 39.84776 Å^3
• 极化表面积: 92.55 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.71
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2