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

• ChemBase编号: 457690
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: c12c(c(c(nc1CCN(C2)c1ccc(cc1)F)N)C#N)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4/c19-12-3-5-13(6-4-12)23-8-7-16-15(10-23)17(11-1-2-11)14(9-20)18(21)22-16/h3-6,11H,1-2,7-8,10H2,(H2,21,22)
• InChIKey: XPFVIJOBTNWQOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.822754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1879714
• LogD (pH = 7.4): 3.2032173
• Log P: 3.2034152
• 摩尔折射率: 89.0146 cm^3
• 极化性: 32.22888 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.2
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2