2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide

• ChemBase ID: 627944
• Molecular Formular: C17H20FN7O
• Molecular Mass: 357.3854032
• Monoisotopic Mass: 357.17133652
• SMILES: n1c(nc2c(c1NCC(=O)N)CCN(c1ncc(cn1)F)CC2)C1CC1
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCN(CC2)c1ncc(cn1)F)C1CC1
• InChI: InChI=1S/C17H20FN7O/c18-11-7-21-17(22-8-11)25-5-3-12-13(4-6-25)23-15(10-1-2-10)24-16(12)20-9-14(19)26/h7-8,10H,1-6,9H2,(H2,19,26)(H,20,23,24)
• InChIKey: BZZDHZNCRIEMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• IUPAC Traditional name: 2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• Synonyms: N~2~-[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314373
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7347401
• LogD (pH = 7.4): 1.2812839
• Log P: 1.2955996
• Molar Refractivity: 96.5147 cm^3
• Polarizability: 34.491047 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.41
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5