2-amino-6-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 599165
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(cc(nc1N)C(C)(C)C)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)C(C)(C)C
• InChI: InChI=1S/C17H19N3O2/c1-17(2,3)15-8-11(12(9-18)16(19)20-15)10-5-6-14(22-4)13(21)7-10/h5-8,21H,1-4H3,(H2,19,20)
• InChIKey: LEMUHEVTSOYFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.321477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4844937
• LogD (pH = 7.4): 3.4888377
• Log P: 3.4940965
• 摩尔折射率: 86.5108 cm^3
• 极化性: 33.767227 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.52
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3