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

• ChemBase编号: 542446
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: OCc1ccc(o1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H19N5O2/c1-4-23-11(3)17(10(2)22-23)15-7-13(14(8-19)18(20)21-15)16-6-5-12(9-24)25-16/h5-7,24H,4,9H2,1-3H3,(H2,20,21)
• InChIKey: HIXJHNKYDGRLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3849614
• LogD (pH = 7.4): 1.3859864
• Log P: 1.3859997
• 摩尔折射率: 107.0145 cm^3
• 极化性: 37.575695 Å^3
• 极化表面积: 113.89 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: 2
• Log P: 2.35
• LOG S: -3.93
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 4