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

• ChemBase编号: 561956
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(cc(nc1N)C(O)(C)C)c1c(Cn2nccc2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1Cn1cccn1)C(O)(C)C
• InChI: InChI=1S/C19H19N5O/c1-19(2,25)17-10-15(16(11-20)18(21)23-17)14-7-4-3-6-13(14)12-24-9-5-8-22-24/h3-10,25H,12H2,1-2H3,(H2,21,23)
• InChIKey: BYCPIMKHPDDERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4909565
• LogD (pH = 7.4): 2.4923935
• Log P: 2.4924119
• 摩尔折射率: 108.7897 cm^3
• 极化性: 37.660843 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4