2-amino-6-cyclopropyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 368035
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(c(nc(c1)C1CC1)N)C#N)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc(nc(c1C#N)N)C1CC1)n1cccn1
• InChI: InChI=1S/C19H17N5O/c1-25-13-5-6-18(24-8-2-7-22-24)15(9-13)14-10-17(12-3-4-12)23-19(21)16(14)11-20/h2,5-10,12H,3-4H2,1H3,(H2,21,23)
• InChIKey: UEUBRHNZLSDAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[5-methoxy-2-(pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.499254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8585165
• LogD (pH = 7.4): 2.863674
• Log P: 2.8637402
• 摩尔折射率: 96.5884 cm^3
• 极化性: 37.68247 Å^3
• 极化表面积: 89.75 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.08
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4