2-amino-4-(3,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 739121
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(c(c2cc(cc(c2)OC)OC)cc(nc1N)c1oc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)cc(c1)OC)c1ccc(o1)C
• InChI: InChI=1S/C19H17N3O3/c1-11-4-5-18(25-11)17-9-15(16(10-20)19(21)22-17)12-6-13(23-2)8-14(7-12)24-3/h4-9H,1-3H3,(H2,21,22)
• InChIKey: QNVMZOOJLFRDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.958263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.001952
• LogD (pH = 7.4): 3.0019674
• Log P: 3.0019677
• 摩尔折射率: 95.004 cm^3
• 极化性: 37.991688 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.16
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4