2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 525103
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: c1(nc(sc1)NC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O2S/c1-15-14-19-11(8-23-14)13(21)16-7-10-6-12(18-9-17-10)20-2-4-22-5-3-20/h6,8-9H,2-5,7H2,1H3,(H,15,19)(H,16,21)
• InChIKey: VOYLPRUDFIIUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51796
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5906975
• LogD (pH = 7.4): 0.6153453
• Log P: 0.615669
• Molar Refractivity: 89.1079 cm^3
• Polarizability: 32.15796 Å^3
• Polar Surface Area: 92.27 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: -1.3
• LOG S: -1.84
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5