2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 655127
• 分子式: C19H16N8
• 平均质量: 356.38394
• 单一同位素质量: 356.14979255
• SMILES: c1(c2n(c3ncccn3)ccc2)c(c(nc(c2c([nH]nc2C)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ncccn1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H16N8/c1-11-17(12(2)26-25-11)15-9-13(14(10-20)18(21)24-15)16-5-3-8-27(16)19-22-6-4-7-23-19/h3-9H,1-2H3,(H2,21,24)(H,25,26)
• InChIKey: MGBODQAYFGZHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.34175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.327798
• LogD (pH = 7.4): 2.3293927
• Log P: 2.3294132
• 摩尔折射率: 114.2058 cm^3
• 极化性: 40.18011 Å^3
• 极化表面积: 122.09 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: 2
• Log P: 3.05
• LOG S: -4.67
• 极化表面积: 122.09 Å^2
• 可自由旋转的化学键: 3