3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 658182
• Molecular Formular: C12H15N5O2S
• Molecular Mass: 293.3448
• Monoisotopic Mass: 293.09464575
• SMILES: c1(NC(=O)CCNc2ncnc(c2)COC)nccs1
• Canonical SMILES: COCc1ncnc(c1)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C12H15N5O2S/c1-19-7-9-6-10(16-8-15-9)13-3-2-11(18)17-12-14-4-5-20-12/h4-6,8H,2-3,7H2,1H3,(H,13,15,16)(H,14,17,18)
• InChIKey: YMWBTQFJXKRDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-[6-(methoxymethyl)pyrimidin-4-yl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768847
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5501825
• LogD (pH = 7.4): 0.56617385
• Log P: 0.56656045
• Molar Refractivity: 78.0175 cm^3
• Polarizability: 28.250338 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.53
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7