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

• ChemBase编号: 792154
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)c2ccc(cc2)F)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(n1C)C)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6/c1-12-24-10-18(26(12)2)19-15(9-22)20(23)25-17-7-8-27(11-16(17)19)14-5-3-13(21)4-6-14/h3-6,10H,7-8,11H2,1-2H3,(H2,23,25)
• InChIKey: ASMMNBNHBFFILQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.359924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3629197
• LogD (pH = 7.4): 2.1489463
• Log P: 2.2176292
• 摩尔折射率: 103.9319 cm^3
• 极化性: 38.786083 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: 3.02
• LOG S: -4.69
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2