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

• ChemBase编号: 675268
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2nc(c(c(c2)c2cc(c(OC(C)C)cc2)CO)C#N)N)c([nH]nc1C)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C21H23N5O2/c1-11(2)28-19-6-5-14(7-15(19)10-27)16-8-18(24-21(23)17(16)9-22)20-12(3)25-26-13(20)4/h5-8,11,27H,10H2,1-4H3,(H2,23,24)(H,25,26)
• InChIKey: QCAHARYTFUTNOZ-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-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.162405
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5393739
• LogD (pH = 7.4): 2.5409594
• Log P: 2.5409796
• 摩尔折射率: 110.4121 cm^3
• 极化性: 43.3132 Å^3
• 极化表面积: 120.84 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: 3
• Log P: 3.35
• LOG S: -5.08
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 5