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

• ChemBase编号: 720873
• 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)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CC)C)c1cnn(c1)C
• InChI: InChI=1S/C17H17N5O/c1-4-12-5-6-14(23-12)15-10(2)16(11-8-20-22(3)9-11)21-17(19)13(15)7-18/h5-6,8-9H,4H2,1-3H3,(H2,19,21)
• InChIKey: WMLYWWUSBIPUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.835463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7810366
• LogD (pH = 7.4): 2.7811131
• Log P: 2.781114
• 摩尔折射率: 100.5462 cm^3
• 极化性: 35.137264 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