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

• ChemBase编号: 707814
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(cc(nc1N)C(CC)(C)C)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)C(CC)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-4-19(2,3)17-11-14(15(12-20)18(21)22-17)13-7-5-6-8-16(13)24-10-9-23/h5-8,11,23H,4,9-10H2,1-3H3,(H2,21,22)
• InChIKey: LQNWYMVIXDYMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-[2-(2-hydroxyethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5489247
• LogD (pH = 7.4): 3.552088
• Log P: 3.5521286
• 摩尔折射率: 95.4232 cm^3
• 极化性: 37.47567 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.03
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 6