N-{3-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 550254
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c2c(c(nc(c2)c2cc(NC(=O)C)ccc2)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H16N6O/c1-12(27)24-15-5-3-4-13(6-15)19-8-17(18(10-22)20(23)25-19)14-7-16(9-21)26(2)11-14/h3-8,11H,1-2H3,(H2,23,25)(H,24,27)
• InChIKey: WULGDFXACVPDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(5-cyano-1-methylpyrrol-3-yl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.125793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3742485
• LogD (pH = 7.4): 2.3748622
• Log P: 2.37487
• 摩尔折射率: 104.6546 cm^3
• 极化性: 40.509117 Å^3
• 极化表面积: 120.52 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: 2.68
• LOG S: -4.35
• 极化表面积: 120.52 Å^2
• 可自由旋转的化学键: 3