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

• ChemBase编号: 688134
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1ccc(N2CCOCC2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C20H20N6O/c1-25-13-15(12-23-25)17-10-19(24-20(22)18(17)11-21)14-2-4-16(5-3-14)26-6-8-27-9-7-26/h2-5,10,12-13H,6-9H2,1H3,(H2,22,24)
• InChIKey: DDUHSSXDNJPDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.9435 cm^3
• 极化性: 41.36403 Å^3
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.203787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3743203
• LogD (pH = 7.4): 2.3748982
• Log P: 2.3749056

Provided by Chembridge

• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.72