N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 520928
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O2/c1-14-22-18-8-10-20-9-7-17(18)19(23-14)21-13-15-3-5-16(6-4-15)25-12-11-24-2/h3-6,20H,7-13H2,1-2H3,(H,21,22,23)
• InChIKey: PLPUWEFLUHBNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[4-(2-methoxyethoxy)benzyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3205825
• LogD (pH = 7.4): -0.07611625
• Log P: 2.0542047
• Molar Refractivity: 100.7081 cm^3
• Polarizability: 37.770966 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.0
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 7