2,6-dioxo-N-[2-(3-phenylpropoxy)phenyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 737876
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-18-13-16(22-20(26)23-18)19(25)21-15-10-4-5-11-17(15)27-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2,(H,21,25)(H2,22,23,24,26)
• InChIKey: YFHINZMHBVSMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-N-[2-(3-phenylpropoxy)phenyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dioxo-N-[2-(3-phenylpropoxy)phenyl]-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: 2,6-dioxo-N-[2-(3-phenylpropoxy)phenyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5065982
• LogD (pH = 7.4): 2.5010762
• Log P: 2.506669
• Molar Refractivity: 101.9837 cm^3
• Polarizability: 37.918533 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.06
• LOG S: -3.62
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 7