2-amino-4-{3-[2-(morpholin-4-yl)ethoxy]phenyl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 693832
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(cc(nc1N)C(C)C)c1cc(OCCN2CCOCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCN1CCOCC1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)20-13-18(19(14-22)21(23)24-20)16-4-3-5-17(12-16)27-11-8-25-6-9-26-10-7-25/h3-5,12-13,15H,6-11H2,1-2H3,(H2,23,24)
• InChIKey: DXPWWTSBWRXKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[2-(morpholin-4-yl)ethoxy]phenyl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-4-{3-[2-(morpholin-4-yl)ethoxy]phenyl}pyridine-3-carbonitrile
• 别名: 2-amino-6-isopropyl-4-[3-(2-morpholin-4-ylethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.570059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7658479
• LogD (pH = 7.4): 2.9551585
• Log P: 3.0417917
• 摩尔折射率: 107.1225 cm^3
• 极化性: 42.02609 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.94
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6