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

• ChemBase编号: 389326
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(c(nc(c1)C(C)C)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)C(C)C
• InChI: InChI=1S/C16H17N3O2/c1-9(2)14-7-11(13(8-17)16(18)19-14)12-6-10(20)4-5-15(12)21-3/h4-7,9,20H,1-3H3,(H2,18,19)
• InChIKey: ZEQUCTUWJZSVIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9339027
• LogD (pH = 7.4): 2.9334552
• Log P: 2.9380822
• 摩尔折射率: 82.0098 cm^3
• 极化性: 31.927515 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: 3.0
• LOG S: -3.51
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3