2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 859482
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(C(=O)Nc1nccs1)C
• Canonical SMILES: O=C(C(NCCn1c(C)cc(nc1=O)C)C)Nc1nccs1
• InChI: InChI=1S/C14H19N5O2S/c1-9-8-10(2)19(14(21)17-9)6-4-15-11(3)12(20)18-13-16-5-7-22-13/h5,7-8,11,15H,4,6H2,1-3H3,(H,16,18,20)
• InChIKey: KVXGJTPTMHNFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6963613
• LogD (pH = 7.4): -0.0010280579
• Log P: 0.49510625
• Molar Refractivity: 86.533 cm^3
• Polarizability: 32.125256 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.95
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6