N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 558409
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(Nc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H23FN4O/c1-11(13-4-5-17(24-3)15(19)10-13)21-18-14-6-8-20-9-7-16(14)22-12(2)23-18/h4-5,10-11,20H,6-9H2,1-3H3,(H,21,22,23)
• InChIKey: WHLFEKICUJVZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.955029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64012647
• LogD (pH = 7.4): 0.60119057
• Log P: 2.7307358
• Molar Refractivity: 94.2998 cm^3
• Polarizability: 34.900906 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: 2.21
• LOG S: -2.49
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4