2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 701757
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c2nc(c(c(c3oc(cc3)CO)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1cnn(c1)C
• InChI: InChI=1S/C16H15N5O2/c1-9-14(13-4-3-11(8-22)23-13)12(5-17)16(18)20-15(9)10-6-19-21(2)7-10/h3-4,6-7,22H,8H2,1-2H3,(H2,18,20)
• InChIKey: RYDNPNBLHUOXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.746154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.211615
• LogD (pH = 7.4): 1.2116807
• Log P: 1.2116816
• 摩尔折射率: 97.5659 cm^3
• 极化性: 33.9713 Å^3
• 极化表面积: 113.89 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 3