4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 365317
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: S(=O)(=O)(c1ccc(c2c(c(nc(c3cn(cc3)C)c2)N)C#N)cc1)NC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)NC)c1ccn(c1)C
• InChI: InChI=1S/C18H17N5O2S/c1-21-26(24,25)14-5-3-12(4-6-14)15-9-17(13-7-8-23(2)11-13)22-18(20)16(15)10-19/h3-9,11,21H,1-2H3,(H2,20,22)
• InChIKey: RSRAPZBNCIXTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(1-methylpyrrol-3-yl)pyridin-4-yl]-N-methylbenzenesulfonamide
• 别名: 4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-3-yl)pyridin-4-yl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.101355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1902778
• LogD (pH = 7.4): 2.1899986
• Log P: 2.1907692
• 摩尔折射率: 101.2471 cm^3
• 极化性: 40.89067 Å^3
• 极化表面积: 113.8 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: 2.26
• LOG S: -4.07
• 极化表面积: 113.8 Å^2
• 可自由旋转的化学键: 3