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

• ChemBase编号: 405931
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)C(O)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)C(O)(C)C
• InChI: InChI=1S/C14H17N5O/c1-7-12(8(2)19-18-7)9-5-11(14(3,4)20)17-13(16)10(9)6-15/h5,20H,1-4H3,(H2,16,17)(H,18,19)
• InChIKey: KPFGNRCEGULQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.879185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97273
• LogD (pH = 7.4): 0.975163
• Log P: 0.9751943
• 摩尔折射率: 78.7023 cm^3
• 极化性: 29.826372 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.78
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2