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

• ChemBase编号: 498305
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)c2ccc(cc2)F)c(nn(c1C)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)nn(c1C)C)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN6/c1-12-19(13(2)27(3)26-12)20-16(10-23)21(24)25-18-8-9-28(11-17(18)20)15-6-4-14(22)5-7-15/h4-7H,8-9,11H2,1-3H3,(H2,24,25)
• InChIKey: UYDJJLMDJAIQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.405104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8242798
• LogD (pH = 7.4): 2.8281
• Log P: 2.8281488
• 摩尔折射率: 120.4068 cm^3
• 极化性: 40.5487 Å^3
• 极化表面积: 83.76 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: 3.5
• LOG S: -5.2
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2