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

• ChemBase ID: 649043
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(onc1CNc1nc(nc2c1CCNCC2)COCC)C1CCC1
• Canonical SMILES: CCOCc1nc(NCc2noc(n2)C2CCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O2/c1-2-25-11-16-21-14-7-9-19-8-6-13(14)17(22-16)20-10-15-23-18(26-24-15)12-4-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: IZCONWPTTHGUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.7103
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1487714
• LogD (pH = 7.4): 0.051854417
• Log P: 2.1287744
• Molar Refractivity: 100.9711 cm^3
• Polarizability: 37.040096 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.97
• LOG S: -1.63
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7