2-amino-4-(5-fluoro-2-methoxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 613145
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c1(c(c(nc(c1)c1cnc(cc1)OC)N)C#N)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1cc(F)ccc1OC)C#N
• InChI: InChI=1S/C19H15FN4O2/c1-25-17-5-4-12(20)7-14(17)13-8-16(24-19(22)15(13)9-21)11-3-6-18(26-2)23-10-11/h3-8,10H,1-2H3,(H2,22,24)
• InChIKey: SZVDEUVIUNSFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-fluoro-2-methoxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-fluoro-2-methoxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-fluoro-2-methoxyphenyl)-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.155312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2612777
• LogD (pH = 7.4): 3.261642
• Log P: 3.2616467
• 摩尔折射率: 95.8364 cm^3
• 极化性: 38.09632 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.08
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4