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

• ChemBase编号: 338603
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C21H18N6O/c1-28-20-6-5-14(10-15(20)13-27-9-3-8-25-27)16-11-19(18-4-2-7-24-18)26-21(23)17(16)12-22/h2-11,24H,13H2,1H3,(H2,23,26)
• InChIKey: UCNSRWDFCXPTEM-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-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.425737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0509233
• LogD (pH = 7.4): 3.052035
• Log P: 3.0520494
• 摩尔折射率: 119.1525 cm^3
• 极化性: 42.718292 Å^3
• 极化表面积: 105.54 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.45
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5