6-acetyl-2-amino-4-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 782699
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C)N)C#N)c1cc(c(cc1)F)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)Cl)F)CN(CC2)C(=O)C
• InChI: InChI=1S/C17H14ClFN4O/c1-9(24)23-5-4-15-12(8-23)16(11(7-20)17(21)22-15)10-2-3-14(19)13(18)6-10/h2-3,6H,4-5,8H2,1H3,(H2,21,22)
• InChIKey: ZQRDQANTSYJMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0082636
• LogD (pH = 7.4): 2.0091646
• Log P: 2.0091763
• 摩尔折射率: 90.3397 cm^3
• 极化性: 34.60493 Å^3
• 极化表面积: 83.01 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 1