N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 581610
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C17H22ClN5O/c18-13-3-1-12(2-4-13)11-24-10-9-21-16-14-5-7-20-8-6-15(14)22-17(19)23-16/h1-4,20H,5-11H2,(H3,19,21,22,23)
• InChIKey: BCYQFSIHRBARBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{2-[(4-chlorobenzyl)oxy]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598043
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5269208
• LogD (pH = 7.4): -0.014097541
• Log P: 2.1650953
• Molar Refractivity: 99.0717 cm^3
• Polarizability: 36.502647 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -2.89
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6