2-amino-4-(oxolan-3-yl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 521150
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c1)C1COCC1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H20N6O/c1-2-6-25-18-4-3-12(8-17(18)23-24-25)16-9-14(13-5-7-26-11-13)15(10-20)19(21)22-16/h3-4,8-9,13H,2,5-7,11H2,1H3,(H2,21,22)
• InChIKey: ONWWIOJRBAKWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(oxolan-3-yl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(oxolan-3-yl)-6-(1-propyl-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.519285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7959764
• LogD (pH = 7.4): 2.797182
• Log P: 2.7971976
• Molar Refractivity: 110.9516 cm^3
• Polarizability: 39.5002 Å^3
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.55
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 4