2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-ethoxy-4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 413610
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)OCC)C#N)N)c([nH]nc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H19N5O2/c1-4-26-17-7-12(5-6-16(17)25)13-8-15(22-19(21)14(13)9-20)18-10(2)23-24-11(18)3/h5-8,25H,4H2,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: KDLWAMQDIHNRAK-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-ethoxy-4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-ethoxy-4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-ethoxy-4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.798085
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5863788
• LogD (pH = 7.4): 2.5712605
• Log P: 2.5881891
• 摩尔折射率: 101.1583 cm^3
• 极化性: 39.615936 Å^3
• 极化表面积: 120.84 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: 5
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.7
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 4