N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 853346
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c26-19(15-3-1-14(2-4-15)17-5-6-23-24-17)20-12-16-11-18(22-13-21-16)25-7-9-27-10-8-25/h1-6,11,13H,7-10,12H2,(H,20,26)(H,23,24)
• InChIKey: XEVPGJDVSDTNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256851
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7261436
• LogD (pH = 7.4): 1.7509319
• Log P: 1.7512574
• Molar Refractivity: 103.056 cm^3
• Polarizability: 39.02444 Å^3
• Polar Surface Area: 96.03 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: 0.24
• LOG S: -3.37
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5