2-amino-6-(3,5-dimethylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 590194
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(cc(c1)C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H17N3O2/c1-11-5-12(2)7-13(6-11)17-8-15(16(9-20)19(21)22-17)18-4-3-14(10-23)24-18/h3-8,23H,10H2,1-2H3,(H2,21,22)
• InChIKey: VGWFSLCRLCZRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethylphenyl)-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2971692
• LogD (pH = 7.4): 3.297242
• Log P: 3.2972429
• 摩尔折射率: 93.7037 cm^3
• 极化性: 37.199223 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.93
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3