2-amino-6-[4-(morpholin-4-yl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 591170
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(nc(cc1c1cnccc1)c1ccc(N2CCOCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H19N5O/c22-13-19-18(16-2-1-7-24-14-16)12-20(25-21(19)23)15-3-5-17(6-4-15)26-8-10-27-11-9-26/h1-7,12,14H,8-11H2,(H2,23,25)
• InChIKey: XZRPEQFFHUXOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-(morpholin-4-yl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[4-(morpholin-4-yl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(4-morpholin-4-ylphenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 2.728776
• Log P: 2.7293732
• 摩尔折射率: 105.8832 cm^3
• 极化性: 41.92441 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.255901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6848

Provided by Chembridge

• Log P: 2.47
• LOG S: -4.18
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1