2-amino-6-cyclopropyl-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 840708
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(c2cc(c(c(c2)CC=C)O)OC)cc(nc1N)C1CC1)C#N
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C19H19N3O2/c1-3-4-12-7-13(8-17(24-2)18(12)23)14-9-16(11-5-6-11)22-19(21)15(14)10-20/h3,7-9,11,23H,1,4-6H2,2H3,(H2,21,22)
• InChIKey: GJPOREPQTGHEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 4-(3-allyl-4-hydroxy-5-methoxyphenyl)-2-amino-6-cyclopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.638393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.56115
• LogD (pH = 7.4): 3.5485694
• Log P: 3.572927
• 摩尔折射率: 94.4949 cm^3
• 极化性: 36.481377 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.95
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5