N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 536970
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1nc(on1)C)N1CCCC1
• Canonical SMILES: Cc1onc(n1)CNc1ncnc2c1CCN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-12-21-15(22-26-12)10-18-16-13-4-8-24(9-5-14(13)19-11-20-16)17(25)23-6-2-3-7-23/h11H,2-10H2,1H3,(H,18,19,20)
• InChIKey: KOKDMYXVBSWWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.028378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51976126
• LogD (pH = 7.4): 0.56904817
• Log P: 0.569715
• Molar Refractivity: 98.7215 cm^3
• Polarizability: 35.52844 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -2.31
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3