3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase ID: 630665
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H17N5O3/c20-12(4-7-18-8-5-13(21)17-14(18)22)16-11-9-15-10-3-1-2-6-19(10)11/h5,8-9H,1-4,6-7H2,(H,16,20)(H,17,21,22)
• InChIKey: WSZOBJQRZLECQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.83
• LOG S: -2.01
• Polar Surface Area: 101.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.762142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1742685
• LogD (pH = 7.4): -0.52565604
• Log P: -0.49318358
• Molar Refractivity: 78.9691 cm^3
• Polarizability: 29.27264 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4