N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 541581
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1nc(nc2c1CCNC2)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)11-19-24-18(26-28-19)13-27(3)21-16-9-10-22-12-17(16)23-20(25-21)15-7-5-4-6-8-15/h4-8,14,22H,9-13H2,1-3H3
• InChIKey: QNTQQGPLWLEFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9981563
• LogD (pH = 7.4): 3.7534955
• Log P: 4.5486145
• Molar Refractivity: 121.8675 cm^3
• Polarizability: 41.858288 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -2.9
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6