N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 534117
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1c(noc1CCNc1c2c(ncn1)CCNCC2)COC
• Canonical SMILES: COCc1noc(n1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H20N6O2/c1-21-8-12-19-13(22-20-12)4-7-16-14-10-2-5-15-6-3-11(10)17-9-18-14/h9,15H,2-8H2,1H3,(H,16,17,18)
• InChIKey: WCYUGSSTARAJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0565035
• LogD (pH = 7.4): -1.8572546
• Log P: 0.23413754
• Molar Refractivity: 84.2973 cm^3
• Polarizability: 30.43216 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.48
• LOG S: -1.31
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6