2-amino-4-(3,5-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 717841
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(c(c2cc(cc(c2)OC)OC)cc(nc1N)C(C)C)C#N
• Canonical SMILES: COc1cc(OC)cc(c1)c1cc(nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C17H19N3O2/c1-10(2)16-8-14(15(9-18)17(19)20-16)11-5-12(21-3)7-13(6-11)22-4/h5-8,10H,1-4H3,(H2,19,20)
• InChIKey: JJSZREFNLUNFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,5-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,5-dimethoxyphenyl)-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3,5-dimethoxyphenyl)-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.559168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.075037
• LogD (pH = 7.4): 3.0838625
• Log P: 3.0839763
• Molar Refractivity: 86.4921 cm^3
• Polarizability: 33.842575 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.69
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4