2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 496053
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)OC)COC)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COCc1cc(ccc1OC)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N5O2/c1-11-19(12(2)25-24-11)17-8-15(16(9-21)20(22)23-17)13-5-6-18(27-4)14(7-13)10-26-3/h5-8H,10H2,1-4H3,(H2,22,23)(H,24,25)
• InChIKey: HHCQXQYUDJWZOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.409117
• LogD (pH = 7.4): 2.410703
• Log P: 2.4107232
• 摩尔折射率: 105.9959 cm^3
• 极化性: 41.542698 Å^3
• 极化表面积: 109.84 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: 2
• Log P: 3.4
• LOG S: -5.02
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5