[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine

• ChemBase ID: 603811
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(OCC1)CN)c1ccccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5O/c19-8-16-13-22(6-7-24-16)11-14-9-20-18-17(10-21-23(18)12-14)15-4-2-1-3-5-15/h1-5,9-10,12,16H,6-8,11,13,19H2
• InChIKey: NPVPGPSTYIENEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine
• IUPAC Traditional name: [4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine
• Synonyms: ({4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]morpholin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9293805
• LogD (pH = 7.4): -0.72339994
• Log P: 1.2858776
• Molar Refractivity: 104.147 cm^3
• Polarizability: 37.421413 Å^3
• Polar Surface Area: 68.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -0.19
• Polar Surface Area: 68.68 Å^2
• Rotatable Bonds: 4