2-amino-4-{2-[2-(morpholin-4-yl)ethoxy]phenyl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase编号: 445958
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(c2c(nc1N)CCCCC2)c1c(OCCN2CCOCC2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OCCN1CCOCC1)CCCCC2
• InChI: InChI=1S/C23H28N4O2/c24-16-19-22(17-6-2-1-3-8-20(17)26-23(19)25)18-7-4-5-9-21(18)29-15-12-27-10-13-28-14-11-27/h4-5,7,9H,1-3,6,8,10-15H2,(H2,25,26)
• InChIKey: FKASOOJAKLBFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[2-(morpholin-4-yl)ethoxy]phenyl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[2-(morpholin-4-yl)ethoxy]phenyl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-morpholin-4-ylethoxy)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0831249
• LogD (pH = 7.4): 3.3353987
• Log P: 3.437638
• 摩尔折射率: 114.989 cm^3
• 极化性: 44.904697 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.82
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5