2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(5-ethylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 492087
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2nc(c(c(c3oc(cc3)CC)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CC)c1cn(nc1C)C
• InChI: InChI=1S/C17H17N5O/c1-4-11-5-6-16(23-11)12-7-15(20-17(19)13(12)8-18)14-9-22(3)21-10(14)2/h5-7,9H,4H2,1-3H3,(H2,19,20)
• InChIKey: RWMOTCNDHQUDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.3986995
• LogD (pH = 7.4): 2.399058
• Log P: 2.3990629
• 摩尔折射率: 100.0965 cm^3
• 极化性: 35.135708 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
• Acid pKa: 18.875422
• 质子受体: 4
• 质子供体: 1