2-[3-(2-amino-3-cyano-6-cyclopentyl-5-methylpyridin-4-yl)phenoxy]acetamide

• ChemBase编号: 422448
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c(c(nc1N)C1CCCC1)C)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)OCC(=O)N)C)C1CCCC1
• InChI: InChI=1S/C20H22N4O2/c1-12-18(14-7-4-8-15(9-14)26-11-17(22)25)16(10-21)20(23)24-19(12)13-5-2-3-6-13/h4,7-9,13H,2-3,5-6,11H2,1H3,(H2,22,25)(H2,23,24)
• InChIKey: HGGYJZNYWBFMCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4011545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8312979
• LogD (pH = 7.4): 2.8512604
• Log P: 2.851521
• 摩尔折射率: 100.3767 cm^3
• 极化性: 39.084133 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: 3.64
• LOG S: -5.13
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 5