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

• ChemBase编号: 378935
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c(cc(nc1N)C(C)C)c1c(Cn2nccc2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1Cn1cccn1)C(C)C
• InChI: InChI=1S/C19H19N5/c1-13(2)18-10-16(17(11-20)19(21)23-18)15-7-4-3-6-14(15)12-24-9-5-8-22-24/h3-10,13H,12H2,1-2H3,(H2,21,23)
• InChIKey: NGYNBYFASCMSJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.565622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5406306
• LogD (pH = 7.4): 3.5515115
• Log P: 3.551652
• 摩尔折射率: 107.0817 cm^3
• 极化性: 36.992905 Å^3
• 极化表面积: 80.52 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: 3.73
• LOG S: -4.96
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4