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

• ChemBase编号: 359472
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c(nc(c2cn(cc2)C)cc1c1cnc(nc1)SCCC)N)C#N
• Canonical SMILES: CCCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C18H18N6S/c1-3-6-25-18-21-9-13(10-22-18)14-7-16(12-4-5-24(2)11-12)23-17(20)15(14)8-19/h4-5,7,9-11H,3,6H2,1-2H3,(H2,20,23)
• InChIKey: GVWBMKNOZZQGBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.144571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5199003
• LogD (pH = 7.4): 3.520105
• Log P: 3.5201075
• 摩尔折射率: 102.8835 cm^3
• 极化性: 40.630623 Å^3
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.15
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 5