2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 791120
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(c2nc([nH]c2)CCCC)cc(nc1N)C(O)(C)C)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)C(O)(C)C
• InChI: InChI=1S/C16H21N5O/c1-4-5-6-14-19-9-12(20-14)10-7-13(16(2,3)22)21-15(18)11(10)8-17/h7,9,22H,4-6H2,1-3H3,(H2,18,21)(H,19,20)
• InChIKey: QFWJPGLBVIXWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(1-hydroxy-1-methylethyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.349872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5486722
• LogD (pH = 7.4): 2.2899323
• Log P: 2.3201969
• 摩尔折射率: 86.1261 cm^3
• 极化性: 33.600822 Å^3
• 极化表面积: 111.61 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: 3
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5