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

• ChemBase编号: 442609
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)c1ccc(N2CCOCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22N6O/c1-13-20(14(2)26-25-13)17-11-19(24-21(23)18(17)12-22)15-3-5-16(6-4-15)27-7-9-28-10-8-27/h3-6,11H,7-10H2,1-2H3,(H2,23,24)(H,25,26)
• InChIKey: PQFBTEAFPIGOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5821612
• 摩尔折射率: 111.4687 cm^3
• 极化性: 43.12844 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.885683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5795016
• LogD (pH = 7.4): 2.5821276

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.74
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2