2-amino-4-(3-ethenylphenyl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 400449
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c(cc(nc1N)C(O)(C)C)c1cc(C=C)ccc1)C#N
• Canonical SMILES: C=Cc1cccc(c1)c1cc(nc(c1C#N)N)C(O)(C)C
• InChI: InChI=1S/C17H17N3O/c1-4-11-6-5-7-12(8-11)13-9-15(17(2,3)21)20-16(19)14(13)10-18/h4-9,21H,1H2,2-3H3,(H2,19,20)
• InChIKey: LWQMXUMVSVWCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethenylphenyl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethenylphenyl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-hydroxy-1-methylethyl)-4-(3-vinylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.937169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0752301
• LogD (pH = 7.4): 3.0767612
• Log P: 3.0767808
• 摩尔折射率: 84.96 cm^3
• 极化性: 33.048965 Å^3
• 极化表面积: 82.93 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 3