N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 760782
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(C(C(=O)NCc2cc(N3CCOCC3)ncn2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-14(22-5-3-4-20-22)16(23)17-11-13-10-15(19-12-18-13)21-6-8-24-9-7-21/h3-5,10,12,14H,2,6-9,11H2,1H3,(H,17,23)
• InChIKey: YAJAEDKQJXJUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7284596
• LogD (pH = 7.4): 0.7532187
• Log P: 0.75354487
• Molar Refractivity: 101.3541 cm^3
• Polarizability: 33.86203 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.24
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6