2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 570827
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2nc(c(c(c3nc([nH]c3)CCCC)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C18H21N7/c1-4-5-6-15-21-9-14(23-15)16-11(2)17(12-8-22-25(3)10-12)24-18(20)13(16)7-19/h8-10H,4-6H2,1-3H3,(H2,20,24)(H,21,23)
• InChIKey: HWTXWYAHFCIYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.51191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.212262
• LogD (pH = 7.4): 2.9490933
• Log P: 2.9789019
• 摩尔折射率: 109.334 cm^3
• 极化性: 38.77456 Å^3
• 极化表面积: 109.2 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: 2
• Log P: 3.18
• LOG S: -4.63
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 5