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

• ChemBase编号: 690946
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(cc(nc1N)C1CC1)c1c(OCCN2CCOCC2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCN1CCOCC1)C1CC1
• InChI: InChI=1S/C21H24N4O2/c22-14-18-17(13-19(15-5-6-15)24-21(18)23)16-3-1-2-4-20(16)27-12-9-25-7-10-26-11-8-25/h1-4,13,15H,5-12H2,(H2,23,24)
• InChIKey: NZWGLSQFWBPYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.485285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2333527
• LogD (pH = 7.4): 2.4759707
• Log P: 2.5780656
• 摩尔折射率: 105.3203 cm^3
• 极化性: 41.295265 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: 2.9
• LOG S: -3.59
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6