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

• ChemBase编号: 522437
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2nc(c(c(c3c(ccc(c3)OC)OC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C)OC
• InChI: InChI=1S/C19H19N5O2/c1-10-18(11(2)24-23-10)16-8-13(15(9-20)19(21)22-16)14-7-12(25-3)5-6-17(14)26-4/h5-8H,1-4H3,(H2,21,22)(H,23,24)
• InChIKey: XNGHUDSWYBHXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3757453
• LogD (pH = 7.4): 2.377256
• Log P: 2.3772752
• 摩尔折射率: 100.892 cm^3
• 极化性: 39.693756 Å^3
• 极化表面积: 109.84 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: 2
• Log P: 3.32
• LOG S: -4.85
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 4