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

• ChemBase编号: 821525
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(c(nc(cc1c1cnccc1)c1c(OCC(=O)N)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccccc1OCC(=O)N
• InChI: InChI=1S/C19H15N5O2/c20-9-15-14(12-4-3-7-23-10-12)8-16(24-19(15)22)13-5-1-2-6-17(13)26-11-18(21)25/h1-8,10H,11H2,(H2,21,25)(H2,22,24)
• InChIKey: SMDUISYSJMIUGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3095587
• LogD (pH = 7.4): 1.3526148
• Log P: 1.3531992
• 摩尔折射率: 96.7501 cm^3
• 极化性: 38.994453 Å^3
• 极化表面积: 127.91 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 127.91 Å^2
• 可自由旋转的化学键: 5