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

• ChemBase编号: 838495
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)NCCC)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cn(nc1C)CCC
• InChI: InChI=1S/C20H24N8/c1-4-6-23-20-24-10-14(11-25-20)15-8-18(26-19(22)16(15)9-21)17-12-28(7-5-2)27-13(17)3/h8,10-12H,4-7H2,1-3H3,(H2,22,26)(H,23,24,25)
• InChIKey: RRNCTHFEAHZOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.773683
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6021802
• LogD (pH = 7.4): 2.603431
• Log P: 2.603447
• 摩尔折射率: 123.3812 cm^3
• 极化性: 43.21901 Å^3
• 极化表面积: 118.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.08
• 极化表面积: 118.33 Å^2
• 可自由旋转的化学键: 7