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

• ChemBase编号: 563218
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cc(c(c(c1)OC)O)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc(OC)c(c(c1)OC)O)C)C1CC1(C)C
• InChI: InChI=1S/C20H23N3O3/c1-10-16(11-6-14(25-4)18(24)15(7-11)26-5)12(9-21)19(22)23-17(10)13-8-20(13,2)3/h6-7,13,24H,8H2,1-5H3,(H2,22,23)
• InChIKey: MNZKRXCVVUYARI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.262768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.398247
• LogD (pH = 7.4): 3.3615527
• Log P: 3.4171727
• 摩尔折射率: 100.7357 cm^3
• 极化性: 39.156 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.91
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4