N-[2-(oxolan-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 380804
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c12c(ncnc1CCNCC2)NCCC1COCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCC1COCC1
• InChI: InChI=1S/C14H22N4O/c1(11-4-8-19-9-11)7-16-14-12-2-5-15-6-3-13(12)17-10-18-14/h10-11,15H,1-9H2,(H,16,17,18)
• InChIKey: LQVFPJGAJBDNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7291546
• LogD (pH = 7.4): -1.6283573
• Log P: 0.45547992
• Molar Refractivity: 77.2579 cm^3
• Polarizability: 28.696638 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -0.36
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4