2-amino-5-ethyl-4-(4-hydroxy-3-methoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 549947
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c(c(nc1N)C(C)C)CC)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(c(c1)OC)O)C#N)N)C(C)C
• InChI: InChI=1S/C18H21N3O2/c1-5-12-16(11-6-7-14(22)15(8-11)23-4)13(9-19)18(20)21-17(12)10(2)3/h6-8,10,22H,5H2,1-4H3,(H2,20,21)
• InChIKey: YARYCQUFEUGJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-ethyl-4-(4-hydroxy-3-methoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-ethyl-4-(4-hydroxy-3-methoxyphenyl)-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-5-ethyl-4-(4-hydroxy-3-methoxyphenyl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.829653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8670769
• LogD (pH = 7.4): 3.879949
• Log P: 3.8960724
• 摩尔折射率: 91.652 cm^3
• 极化性: 35.53237 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.1
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4