2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 722974
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cc(c(cc1)O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)O)O)C)C1CC1(C)C
• InChI: InChI=1S/C18H19N3O2/c1-9-15(10-4-5-13(22)14(23)6-10)11(8-19)17(20)21-16(9)12-7-18(12,2)3/h4-6,12,22-23H,7H2,1-3H3,(H2,20,21)
• InChIKey: QILOKUSVHSRHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.37593
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.406389
• LogD (pH = 7.4): 3.38533
• Log P: 3.4289498
• 摩尔折射率: 89.7902 cm^3
• 极化性: 34.726173 Å^3
• 极化表面积: 103.16 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: 4
• 质子供体: 3
• Log P: 3.76
• LOG S: -4.35
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 2