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

• ChemBase编号: 541144
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1(c(cc(nc1N)c1cnccc1)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1cc(nc(c1C#N)N)c1cccnc1
• InChI: InChI=1S/C22H18N6O/c1-29-21-6-5-15(10-17(21)14-28-9-3-8-26-28)18-11-20(16-4-2-7-25-13-16)27-22(24)19(18)12-23/h2-11,13H,14H2,1H3,(H2,24,27)
• InChIKey: IGSHKAHQGVKKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.244034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8110344
• LogD (pH = 7.4): 2.8341868
• Log P: 2.8344917
• 摩尔折射率: 122.3593 cm^3
• 极化性: 44.12549 Å^3
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.57
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 5