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

• ChemBase编号: 599059
• 分子式: C16H15FN4
• 平均质量: 282.3155032
• 单一同位素质量: 282.12807472
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc(cc1)C)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1F)C)CNCC2
• InChI: InChI=1S/C16H15FN4/c1-9-2-3-10(13(17)6-9)15-11(7-18)16(19)21-14-4-5-20-8-12(14)15/h2-3,6,20H,4-5,8H2,1H3,(H2,19,21)
• InChIKey: VGAMHAIABNZOEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.425503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7917205
• LogD (pH = 7.4): 0.5597643
• Log P: 2.3086107
• 摩尔折射率: 81.0102 cm^3
• 极化性: 31.010368 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.06
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 1