2-amino-4-(4-fluoro-2-methylphenyl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 639714
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c12c(c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N)c1c(cc(cc1)F)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1C)F)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H18FN5O/c1-13-9-15(23)4-5-16(13)20-17(10-24)21(25)27-19-6-8-28(12-18(19)20)22(29)14-3-2-7-26-11-14/h2-5,7,9,11H,6,8,12H2,1H3,(H2,25,27)
• InChIKey: PIHUNVANWVILHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-fluoro-2-methylphenyl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-fluoro-2-methylphenyl)-6-(pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4-fluoro-2-methylphenyl)-6-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.259893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5490348
• LogD (pH = 7.4): 2.5549786
• Log P: 2.555055
• 摩尔折射率: 109.0897 cm^3
• 极化性: 41.084892 Å^3
• 极化表面积: 95.9 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: 1
• Log P: 2.16
• LOG S: -4.13
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 2