N-ethyl-5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 659946
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1cnc(nc1)NCC)CCC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H26N4O/c1-2-22-20-23-14-17(15-24-20)16-25-12-5-9-21(11-13-25)10-8-18-6-3-4-7-19(18)26-21/h3-4,6-8,10,14-15H,2,5,9,11-13,16H2,1H3,(H,22,23,24)
• InChIKey: VRGRNCQQSHIVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23785414
• LogD (pH = 7.4): 2.0097296
• Log P: 2.95399
• Molar Refractivity: 107.545 cm^3
• Polarizability: 40.112877 Å^3
• Polar Surface Area: 50.28 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: 3.75
• LOG S: -3.95
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4