2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-cyclobutylpyridine-3-carbonitrile

• ChemBase编号: 414286
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(c(c2cc(c(c(c2)OC)O)Cl)cc(nc1N)C1CCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(Cl)c(c(c1)OC)O)C1CCC1
• InChI: InChI=1S/C17H16ClN3O2/c1-23-15-6-10(5-13(18)16(15)22)11-7-14(9-3-2-4-9)21-17(20)12(11)8-19/h5-7,9,22H,2-4H2,1H3,(H2,20,21)
• InChIKey: XJTVKCVFRLOWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-cyclobutylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-cyclobutylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-cyclobutylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.403872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5073273
• LogD (pH = 7.4): 3.2270525
• Log P: 3.5229697
• 摩尔折射率: 89.6134 cm^3
• 极化性: 34.920403 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.08
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3