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

• ChemBase编号: 470616
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(c2[nH]nc(c2)CC)cc(nc1N)c1ccc(N2CCOCC2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22N6O/c1-2-15-11-20(26-25-15)17-12-19(24-21(23)18(17)13-22)14-3-5-16(6-4-14)27-7-9-28-10-8-27/h3-6,11-12H,2,7-10H2,1H3,(H2,23,24)(H,25,26)
• InChIKey: UGIUAUYFXBNXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0010753
• LogD (pH = 7.4): 3.0031104
• Log P: 3.0031366
• 摩尔折射率: 110.8234 cm^3
• 极化性: 43.201263 Å^3
• 极化表面积: 103.85 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.77
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4