2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 461574
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(OC(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H19N3O3/c1-12(2)25-14-5-3-4-13(8-14)18-9-16(17(10-21)20(22)23-18)19-7-6-15(11-24)26-19/h3-9,12,24H,11H2,1-2H3,(H2,22,23)
• InChIKey: OXAQJXFWBMSOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.886052
• LogD (pH = 7.4): 2.886111
• Log P: 2.886112
• 摩尔折射率: 99.2519 cm^3
• 极化性: 39.851276 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: 3.4
• LOG S: -4.92
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5