N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 513257
• Molecular Formular: C18H20FN7
• Molecular Mass: 353.3967032
• Monoisotopic Mass: 353.1764219
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H20FN7/c19-13-3-1-11(2-4-13)16-12(10-23-26-16)9-22-17-14-5-7-21-8-6-15(14)24-18(20)25-17/h1-4,10,21H,5-9H2,(H,23,26)(H3,20,22,24,25)
• InChIKey: INJAEKZBKNCRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499379
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5912863
• LogD (pH = 7.4): -0.09003013
• Log P: 2.087988
• Molar Refractivity: 101.8914 cm^3
• Polarizability: 37.658863 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.72
• LOG S: -2.24
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4