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

• ChemBase编号: 769894
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(c(nc(c2)C(O)(C)C)N)C#N)n(ncc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccnn1c1ccccc1)C(O)(C)C
• InChI: InChI=1S/C18H17N5O/c1-18(2,24)16-10-13(14(11-19)17(20)22-16)15-8-9-21-23(15)12-6-4-3-5-7-12/h3-10,24H,1-2H3,(H2,20,22)
• InChIKey: BAEMRLUBSMCQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3452144
• LogD (pH = 7.4): 2.3458896
• Log P: 2.3458984
• 摩尔折射率: 93.5129 cm^3
• 极化性: 36.588924 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3