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

• ChemBase编号: 835363
• 分子式: C19H16N8
• 平均质量: 356.38394
• 单一同位素质量: 356.14979255
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)n(c2ncccn2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccn1c1ncccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C19H16N8/c1-12-16(15-5-3-8-27(15)19-22-6-4-7-23-19)14(9-20)18(21)25-17(12)13-10-24-26(2)11-13/h3-8,10-11H,1-2H3,(H2,21,25)
• InChIKey: GLZWRKWDZDMBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.982073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6349928
• LogD (pH = 7.4): 2.6355717
• Log P: 2.635579
• 摩尔折射率: 124.7218 cm^3
• 极化性: 40.180607 Å^3
• 极化表面积: 111.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.15
• 极化表面积: 111.23 Å^2
• 可自由旋转的化学键: 3