5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 840228
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c2CN(c3nc(nc4c3CCCC4)N)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c(no3)C(=O)N(C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N6O2/c1-22(2)16(24)14-11-9-23(8-7-13(11)25-21-14)15-10-5-3-4-6-12(10)19-17(18)20-15/h3-9H2,1-2H3,(H2,18,19,20)
• InChIKey: AOOBVSXHXKKHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.687452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23569378
• LogD (pH = 7.4): 1.088748
• Log P: 1.4323165
• Molar Refractivity: 97.0211 cm^3
• Polarizability: 34.191074 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.95
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 2