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

• ChemBase编号: 738656
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c2nc(c(c(c3cc(c(c(c3)OC)OC)OC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)OC)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N5O3/c1-10-18(11(2)25-24-10)15-8-13(14(9-21)20(22)23-15)12-6-16(26-3)19(28-5)17(7-12)27-4/h6-8H,1-5H3,(H2,22,23)(H,24,25)
• InChIKey: JXUOEEJBKBNCIZ-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-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.348631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2180269
• LogD (pH = 7.4): 2.219584
• Log P: 2.2196038
• 摩尔折射率: 107.3552 cm^3
• 极化性: 42.197018 Å^3
• 极化表面积: 119.07 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: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.69
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 5