N-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 679072
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c12c(ncnc1CCNCC2)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H21ClN4O/c18-14-3-1-13(2-4-14)11-23-10-9-20-17-15-5-7-19-8-6-16(15)21-12-22-17/h1-4,12,19H,5-11H2,(H,20,21,22)
• InChIKey: WXOXHLCBUPCOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.58606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8688382
• LogD (pH = 7.4): 0.23193078
• Log P: 2.3152354
• Molar Refractivity: 94.4253 cm^3
• Polarizability: 35.35511 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -2.69
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6