3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase ID: 708993
• Molecular Formular: C19H17FN4O3
• Molecular Mass: 368.3616832
• Monoisotopic Mass: 368.12846864
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H17FN4O3/c20-15-3-1-13(2-4-15)18(14-5-9-21-10-6-14)22-16(25)7-11-24-12-8-17(26)23-19(24)27/h1-6,8-10,12,18H,7,11H2,(H,22,25)(H,23,26,27)
• InChIKey: PFDWWNNOYKBPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8275492
• LogD (pH = 7.4): 0.9304283
• Log P: 0.9338574
• Molar Refractivity: 95.3238 cm^3
• Polarizability: 36.134296 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -1.84
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 6