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

• ChemBase编号: 639929
• 分子式: C22H20FN5
• 平均质量: 373.4261032
• 单一同位素质量: 373.17027389
• SMILES: c12c(c(c(nc1CCN(C2)Cc1cnccc1)N)C#N)c1cc(c(cc1)C)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)F)C)CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H20FN5/c1-14-4-5-16(9-19(14)23)21-17(10-24)22(25)27-20-6-8-28(13-18(20)21)12-15-3-2-7-26-11-15/h2-5,7,9,11H,6,8,12-13H2,1H3,(H2,25,27)
• InChIKey: PUPAEQJESUNYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2521687
• LogD (pH = 7.4): 2.8729284
• Log P: 3.1984591
• 摩尔折射率: 108.7606 cm^3
• 极化性: 41.546707 Å^3
• 极化表面积: 78.83 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.53
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3