2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 778132
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2c(c(nc(c2C)c2oc(cc2)C)N)C#N)cn(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)CC)C)c1ccc(o1)C
• InChI: InChI=1S/C17H17N5O/c1-4-22-9-12(8-20-22)15-11(3)16(14-6-5-10(2)23-14)21-17(19)13(15)7-18/h5-6,8-9H,4H2,1-3H3,(H2,19,21)
• InChIKey: XIXWTPCUCFGIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.822107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6153362
• LogD (pH = 7.4): 2.615399
• Log P: 2.6153996
• 摩尔折射率: 100.7708 cm^3
• 极化性: 35.138077 Å^3
• 极化表面积: 93.66 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: 1
• Log P: 3.54
• LOG S: -4.73
• 极化表面积: 93.66 Å^2
• 可自由旋转的化学键: 3