2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 831042
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c1(c(nc(c2cn(cc2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccn(c1)C
• InChI: InChI=1S/C16H14N6O/c1-22-4-3-10(9-22)14-5-12(13(6-17)15(18)21-14)11-7-19-16(23-2)20-8-11/h3-5,7-9H,1-2H3,(H2,18,21)
• InChIKey: XGLAYJGKCIFQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.15098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.958445
• LogD (pH = 7.4): 1.958664
• Log P: 1.9586668
• 摩尔折射率: 87.266 cm^3
• 极化性: 34.526646 Å^3
• 极化表面积: 102.64 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: 1
• Log P: 1.82
• LOG S: -3.25
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 3