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

• ChemBase ID: 719962
• Molecular Formular: C19H21FN6
• Molecular Mass: 352.4086432
• Monoisotopic Mass: 352.18117292
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H21FN6/c1-25(19-17-6-8-21-9-7-18(17)22-13-23-19)11-14-10-24-26(12-14)16-4-2-15(20)3-5-16/h2-5,10,12-13,21H,6-9,11H2,1H3
• InChIKey: PCIMPXPGQKQDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55914456
• LogD (pH = 7.4): 0.54387766
• Log P: 2.6219523
• Molar Refractivity: 101.3899 cm^3
• Polarizability: 37.68347 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -2.48
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4