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

• ChemBase编号: 666548
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(c2nc(c(c(c3oc(cc3)C)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H15N5O/c1-8-4-5-14(22-8)11-6-13(19-16(18)12(11)7-17)15-9(2)20-21-10(15)3/h4-6H,1-3H3,(H2,18,19)(H,20,21)
• InChIKey: UUNXAMHYOXVWAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9524065
• Log P: 1.9524256
• 摩尔折射率: 85.5062 cm^3
• 极化性: 33.29195 Å^3
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.335676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.950917

Provided by Chembridge

• Log P: 3.61
• LOG S: -4.69
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2