2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 513209
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(c(cc(nc1N)c1oc(cc1)C)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1ccc(o1)C
• InChI: InChI=1S/C19H17N3O3/c1-12-6-7-18(25-12)16-10-14(15(11-20)19(21)22-16)13-4-2-3-5-17(13)24-9-8-23/h2-7,10,23H,8-9H2,1H3,(H2,21,22)
• InChIKey: ZCMUSAZECZAADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.469528
• LogD (pH = 7.4): 2.4695368
• Log P: 2.4695368
• 摩尔折射率: 94.8331 cm^3
• 极化性: 37.935993 Å^3
• 极化表面积: 105.3 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: 3.09
• LOG S: -4.55
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5