2-amino-4-(oxolan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 484782
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(nc(c2c(c(c(cc2)OC)OC)OC)cc1C1COCC1)N)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H21N3O4/c1-23-16-5-4-12(17(24-2)18(16)25-3)15-8-13(11-6-7-26-10-11)14(9-20)19(21)22-15/h4-5,8,11H,6-7,10H2,1-3H3,(H2,21,22)
• InChIKey: ZBFCPJNWVBZCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(oxolan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(oxolan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(tetrahydrofuran-3-yl)-6-(2,3,4-trimethoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446777
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9928249
• LogD (pH = 7.4): 1.993137
• Log P: 1.9931409
• Molar Refractivity: 97.8525 cm^3
• Polarizability: 38.160454 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.41
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 5