3-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 541422
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1(ncc(C(=O)NCCC(=O)Nc2nccs2)cn1)N1CCOCC1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H18N6O3S/c22-12(20-15-17-3-8-25-15)1-2-16-13(23)11-9-18-14(19-10-11)21-4-6-24-7-5-21/h3,8-10H,1-2,4-7H2,(H,16,23)(H,17,20,22)
• InChIKey: DGFALGPXIDCTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-morpholin-4-yl-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18466735
• LogD (pH = 7.4): 0.18454465
• Log P: 0.18472198
• Molar Refractivity: 93.8895 cm^3
• Polarizability: 34.12358 Å^3
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.56
• LOG S: -2.32
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 6