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

• ChemBase编号: 346366
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: c1(c(c2oc(c3n[nH]cc3)cc2)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)c1n[nH]cc1)c1ccn(c1)C
• InChI: InChI=1S/C18H14N6O/c1-24-7-5-11(10-24)15-8-12(13(9-19)18(20)22-15)16-2-3-17(25-16)14-4-6-21-23-14/h2-8,10H,1H3,(H2,20,22)(H,21,23)
• InChIKey: ZTKGQPDILLKYNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.678521
• LogD (pH = 7.4): 2.6785686
• Log P: 2.6785698
• 摩尔折射率: 94.9125 cm^3
• 极化性: 38.472202 Å^3
• 极化表面积: 109.45 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: 2
• Log P: 3.37
• LOG S: -4.75
• 极化表面积: 109.45 Å^2
• 可自由旋转的化学键: 3