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

• ChemBase编号: 451705
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)c2c(F)cccc2)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c2CN(CCc2nc(c1C#N)N)c1ccccc1F)C
• InChI: InChI=1S/C21H21FN6O/c1-13-15(12-28(26-13)8-9-29)20-14(10-23)21(24)25-18-6-7-27(11-16(18)20)19-5-3-2-4-17(19)22/h2-5,12,29H,6-9,11H2,1H3,(H2,24,25)
• InChIKey: WEUWVVVIGRLPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9365677
• LogD (pH = 7.4): 1.9384614
• Log P: 1.9384856
• 摩尔折射率: 121.5494 cm^3
• 极化性: 41.258663 Å^3
• 极化表面积: 103.99 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: 2
• Log P: 2.69
• LOG S: -4.62
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 4