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

• ChemBase编号: 504516
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c(nc(c(c1c1cnccc1)C)c1ccc(OCC(=O)O)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccnc1)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C20H16N4O3/c1-12-18(14-3-2-8-23-10-14)16(9-21)20(22)24-19(12)13-4-6-15(7-5-13)27-11-17(25)26/h2-8,10H,11H2,1H3,(H2,22,24)(H,25,26)
• InChIKey: SZORVGRASRIRSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5167077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.85794693
• LogD (pH = 7.4): -0.6208983
• Log P: 1.6691451
• 摩尔折射率: 99.9691 cm^3
• 极化性: 40.040737 Å^3
• 极化表面积: 122.12 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: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 5