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

• ChemBase编号: 313963
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c(cc(nc1N)C1CCC1)c1c(Cn2nccc2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1Cn1cccn1)C1CCC1
• InChI: InChI=1S/C20H19N5/c21-12-18-17(11-19(24-20(18)22)14-6-3-7-14)16-8-2-1-5-15(16)13-25-10-4-9-23-25/h1-2,4-5,8-11,14H,3,6-7,13H2,(H2,22,24)
• InChIKey: SNFBWMCGPFBGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.551323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5232239
• LogD (pH = 7.4): 3.5323768
• Log P: 3.5324948
• 摩尔折射率: 109.8805 cm^3
• 极化性: 38.10062 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: 3.78
• LOG S: -5.09
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4