2-cyclopropyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 546196
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H20N4O3/c1-11-4-7-14-15(9-11)26-16(22-14)3-2-8-20-18(24)13-10-21-17(12-5-6-12)23-19(13)25/h4,7,9-10,12H,2-3,5-6,8H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: LNRUTVDMJYXLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.948185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4579039
• LogD (pH = 7.4): 1.4473221
• Log P: 1.4580433
• Molar Refractivity: 94.6424 cm^3
• Polarizability: 37.296432 Å^3
• Polar Surface Area: 96.59 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: 1.0
• LOG S: -2.62
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6