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

• ChemBase ID: 741095
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: N(C(=O)C(N1CCC(Nc2ncccn2)CC1)C)c1nccs1
• Canonical SMILES: O=C(C(N1CCC(CC1)Nc1ncccn1)C)Nc1nccs1
• InChI: InChI=1S/C15H20N6OS/c1-11(13(22)20-15-18-7-10-23-15)21-8-3-12(4-9-21)19-14-16-5-2-6-17-14/h2,5-7,10-12H,3-4,8-9H2,1H3,(H,16,17,19)(H,18,20,22)
• InChIKey: SZWOVCDXFPGVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34124005
• LogD (pH = 7.4): 1.0299165
• Log P: 1.0521979
• Molar Refractivity: 91.8507 cm^3
• Polarizability: 33.830063 Å^3
• Polar Surface Area: 83.04 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: 1.23
• LOG S: -2.67
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5