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

• ChemBase编号: 629020
• 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([nH]nc1C)C
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N8/c1-4-5-21-18-22-8-12(9-23-18)13-6-15(24-17(20)14(13)7-19)16-10(2)25-26-11(16)3/h6,8-9H,4-5H2,1-3H3,(H2,20,24)(H,25,26)(H,21,22,23)
• InChIKey: CFBDEZUESFSQNJ-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-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[2-(propylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• 极化性: 39.530285 Å^3
• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.32996
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7975771
• LogD (pH = 7.4): 1.7999712
• Log P: 1.8000019
• 摩尔折射率: 104.0423 cm^3

Provided by Chembridge

• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.49