N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 823112
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccoc1)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N5O3/c1-10-14(11(2)23-22-10)5-4-7-19-17(24)15-12(3)20-18(25)21-16(15)13-6-8-26-9-13/h6,8-9,16H,4-5,7H2,1-3H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: XKUVBVXWHKXYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(3-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424018
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.15061884
• LogD (pH = 7.4): 0.15401727
• Log P: 0.15406446
• Molar Refractivity: 98.5457 cm^3
• Polarizability: 36.325592 Å^3
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.86
• LOG S: -3.39
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 6