N-ethyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine

• ChemBase ID: 324891
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-22-20-23-14-17(15-24-20)19(26)25-12-5-9-21(11-13-25)10-8-16-6-3-4-7-18(16)27-21/h3-4,6-8,10,14-15H,2,5,9,11-13H2,1H3,(H,22,23,24)
• InChIKey: DHOOMMUZHYTAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3104982
• LogD (pH = 7.4): 2.3105845
• Log P: 2.3105855
• Molar Refractivity: 107.8741 cm^3
• Polarizability: 39.575565 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.25
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3