2-amino-5-methyl-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 626311
• 分子式: C19H14N6O
• 平均质量: 342.35406
• 单一同位素质量: 342.1229091
• SMILES: c1(c2c(c(nc(c2C)c2ncccc2)N)C#N)oc(c2n[nH]cc2)cc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)c1n[nH]cc1)C)c1ccccn1
• InChI: InChI=1S/C19H14N6O/c1-11-17(16-6-5-15(26-16)13-7-9-23-25-13)12(10-20)19(21)24-18(11)14-4-2-3-8-22-14/h2-9H,1H3,(H2,21,24)(H,23,25)
• InChIKey: IKUVTOBWJFUKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-3-methyl-4-[5-(1H-pyrazol-3-yl)-2-furyl]-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.312158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0559509
• LogD (pH = 7.4): 3.0566
• Log P: 3.056609
• 摩尔折射率: 97.7693 cm^3
• 极化性: 39.880024 Å^3
• 极化表面积: 117.41 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: 5
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.94
• 极化表面积: 117.41 Å^2
• 可自由旋转的化学键: 3