N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 830783
• Molecular Formular: C19H21FN6
• Molecular Mass: 352.4086432
• Monoisotopic Mass: 352.18117292
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H21FN6/c1-26(19-16-6-8-21-9-7-17(16)22-12-23-19)11-14-10-24-25-18(14)13-2-4-15(20)5-3-13/h2-5,10,12,21H,6-9,11H2,1H3,(H,24,25)
• InChIKey: MILHTYCJKCMQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30778894
• LogD (pH = 7.4): 0.7953228
• Log P: 2.8733935
• Molar Refractivity: 101.4798 cm^3
• Polarizability: 38.356945 Å^3
• Polar Surface Area: 69.73 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: 2.0
• LOG S: -2.47
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4