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

• ChemBase编号: 463679
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)c1c(c(nc(c1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n(c2c1cccc2)CC(=O)N)c1ccc[nH]1
• InChI: InChI=1S/C21H18N6O/c1-12-20(13-5-2-3-7-18(13)27(12)11-19(23)28)14-9-17(16-6-4-8-25-16)26-21(24)15(14)10-22/h2-9,25H,11H2,1H3,(H2,23,28)(H2,24,26)
• InChIKey: SXHROCAFGGRELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969846
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2500644
• LogD (pH = 7.4): 2.250423
• Log P: 2.2504275
• 摩尔折射率: 108.213 cm^3
• 极化性: 43.944435 Å^3
• 极化表面积: 126.51 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: 3
• 质子供体: 3
• Log P: 2.56
• LOG S: -4.35
• 极化表面积: 126.51 Å^2
• 可自由旋转的化学键: 4