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

• ChemBase编号: 492966
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)NCCC)C#N)N)c(nn(c1)C)C
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C18H20N8/c1-4-5-21-18-22-8-12(9-23-18)13-6-16(24-17(20)14(13)7-19)15-10-26(3)25-11(15)2/h6,8-10H,4-5H2,1-3H3,(H2,20,24)(H,21,22,23)
• InChIKey: YLHOHYKXGCKSMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.773684
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7228239
• LogD (pH = 7.4): 1.7241002
• Log P: 1.7241166
• 摩尔折射率: 114.1086 cm^3
• 极化性: 39.52932 Å^3
• 极化表面积: 118.33 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.97
• 极化表面积: 118.33 Å^2
• 可自由旋转的化学键: 5