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

• ChemBase编号: 785482
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(c(cc(nc1N)c1ccc(N2CCOCC2)cc1)c1cc2c([nH]cc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)cc[nH]2)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C24H21N5O/c25-15-21-20(17-3-6-22-18(13-17)7-8-27-22)14-23(28-24(21)26)16-1-4-19(5-2-16)29-9-11-30-12-10-29/h1-8,13-14,27H,9-12H2,(H2,26,28)
• InChIKey: WJCIUYSJTFRLOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.225962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0435476
• LogD (pH = 7.4): 4.045779
• Log P: 4.045808
• 摩尔折射率: 119.1266 cm^3
• 极化性: 48.105213 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.5
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3