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

• ChemBase编号: 480011
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c1(c(c2nc[nH]c2)cc(nc1N)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]cn1)C(C)(C)C
• InChI: InChI=1S/C13H15N5/c1-13(2,3)11-4-8(10-6-16-7-17-10)9(5-14)12(15)18-11/h4,6-7H,1-3H3,(H2,15,18)(H,16,17)
• InChIKey: SPJUYKBVVRAOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7844179
• LogD (pH = 7.4): 2.2114553
• Log P: 2.2227135
• 摩尔折射率: 70.6495 cm^3
• 极化性: 27.468618 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.86
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2