6-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 750137
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: n1(nc(c(c1C)CNc1ncc(C#N)cc1)C)C(C)C
• Canonical SMILES: N#Cc1ccc(nc1)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C15H19N5/c1-10(2)20-12(4)14(11(3)19-20)9-18-15-6-5-13(7-16)8-17-15/h5-6,8,10H,9H2,1-4H3,(H,17,18)
• InChIKey: GKZWAULWGACOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-{[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]amino}pyridine-3-carbonitrile
• 别名: 6-{[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.268917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9330848
• LogD (pH = 7.4): 1.9355217
• Log P: 1.9355528
• 摩尔折射率: 92.5546 cm^3
• 极化性: 29.60773 Å^3
• 极化表面积: 66.53 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.88
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 4