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

• ChemBase编号: 574608
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(cc(nc1N)C1CCCC1)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)C1CCCC1
• InChI: InChI=1S/C19H21N3O2/c20-12-16-15(14-7-3-4-8-18(14)24-10-9-23)11-17(22-19(16)21)13-5-1-2-6-13/h3-4,7-8,11,13,23H,1-2,5-6,9-10H2,(H2,21,22)
• InChIKey: XJNIIKIYPWJHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.972683
• LogD (pH = 7.4): 2.976903
• Log P: 2.9769568
• 摩尔折射率: 93.721 cm^3
• 极化性: 36.741688 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
• Acid pKa: 15.102114
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 3.48
• LOG S: -4.79
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4