2-amino-4-cyclopropyl-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 456674
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1ccc(cc1)O
• InChI: InChI=1S/C15H13N3O/c16-8-13-12(9-1-2-9)7-14(18-15(13)17)10-3-5-11(19)6-4-10/h3-7,9,19H,1-2H2,(H2,17,18)
• InChIKey: AWDPFWABOBTFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.007218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8838148
• LogD (pH = 7.4): 2.8774087
• Log P: 2.8879948
• 摩尔折射率: 73.7703 cm^3
• 极化性: 28.684095 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: 3.21
• LOG S: -3.46
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2