2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 365891
• 分子式: C20H19FN6S
• 平均质量: 394.4684632
• 单一同位素质量: 394.13759386
• SMILES: c12c(c3sc(nc3)N(C)C)c(c(nc1CCN(C2)c1c(F)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)N(C)C)CN(CC2)c1ccccc1F
• InChI: InChI=1S/C20H19FN6S/c1-26(2)20-24-10-17(28-20)18-12(9-22)19(23)25-15-7-8-27(11-13(15)18)16-6-4-3-5-14(16)21/h3-6,10H,7-8,11H2,1-2H3,(H2,23,25)
• InChIKey: HICWGLHYUAFCFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.313843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.515679
• LogD (pH = 7.4): 3.5171316
• Log P: 3.5171502
• 摩尔折射率: 110.6566 cm^3
• 极化性: 41.064377 Å^3
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.93
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 3