2-amino-6-cyclopropyl-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 339461
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(cc(nc1N)C1CC1)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C17H17N3O2/c18-10-14-13(9-15(11-5-6-11)20-17(14)19)12-3-1-2-4-16(12)22-8-7-21/h1-4,9,11,21H,5-8H2,(H2,19,20)
• InChIKey: ZSDSYXRHZQRDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[2-(2-hydroxyethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0835507
• LogD (pH = 7.4): 2.0877657
• Log P: 2.0878196
• 摩尔折射率: 84.519 cm^3
• 极化性: 33.05352 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.81
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5