2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 772901
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1ccc(OCC(=O)N)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC(=O)N)C)C1CC1(C)C
• InChI: InChI=1S/C20H22N4O2/c1-11-17(12-4-6-13(7-5-12)26-10-16(22)25)14(9-21)19(23)24-18(11)15-8-20(15,2)3/h4-7,15H,8,10H2,1-3H3,(H2,22,25)(H2,23,24)
• InChIKey: CTQGDMFWCCQETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]phenoxy}acetamide
• 别名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.315768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5236905
• LogD (pH = 7.4): 2.549116
• Log P: 2.54945
• 摩尔折射率: 100.1984 cm^3
• 极化性: 39.08095 Å^3
• 极化表面积: 115.02 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: 2
• Log P: 3.59
• LOG S: -5.09
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 5