2-amino-6-cyclopropyl-4-(4-hydroxy-3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 447419
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc(c(cc1)O)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)O)C1CC1
• InChI: InChI=1S/C16H15N3O/c1-9-6-11(4-5-15(9)20)12-7-14(10-2-3-10)19-16(18)13(12)8-17/h4-7,10,20H,2-3H2,1H3,(H2,18,19)
• InChIKey: XVQLRNVJVCWFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-(4-hydroxy-3-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-(4-hydroxy-3-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(4-hydroxy-3-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.185892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1311007
• LogD (pH = 7.4): 3.138254
• Log P: 3.145449
• 摩尔折射率: 78.7856 cm^3
• 极化性: 30.452023 Å^3
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.87
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2