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

• ChemBase编号: 788255
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c1(c2nc(c(c(c2C)c2cnc(nc2)SC)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)SC)C)c1cnn(c1)C
• InChI: InChI=1S/C16H15N7S/c1-9-13(10-5-19-16(24-3)20-6-10)12(4-17)15(18)22-14(9)11-7-21-23(2)8-11/h5-8H,1-3H3,(H2,18,22)
• InChIKey: ULKSMCIHTKXNAK-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-[2-(methylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[2-(methylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(methylthio)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3820724
• LogD (pH = 7.4): 2.382274
• Log P: 2.3822765
• 摩尔折射率: 107.8508 cm^3
• 极化性: 37.787098 Å^3
• 极化表面积: 106.3 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: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 3