2-{3-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 619510
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cc(OCC(=O)N)ccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCC(=O)N)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H20N6O2/c1-11-19(12(2)26(3)25-11)17-8-15(16(9-21)20(23)24-17)13-5-4-6-14(7-13)28-10-18(22)27/h4-8H,10H2,1-3H3,(H2,22,27)(H2,23,24)
• InChIKey: LJUXMTBUWPCWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-amino-3-cyano-6-(trimethylpyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{3-[2-amino-3-cyano-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.5583935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3284899
• LogD (pH = 7.4): 1.3296484
• Log P: 1.3296632
• 摩尔折射率: 117.5516 cm^3
• 极化性: 41.97232 Å^3
• 极化表面积: 132.84 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: 2.08
• LOG S: -3.99
• 极化表面积: 132.84 Å^2
• 可自由旋转的化学键: 5