2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 661585
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2c(nc(nc2)C2CC2)O)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C18H17N5O3/c1-10-21-16(23-26-10)13-4-2-11(3-5-13)8-20-17(24)14-9-19-15(12-6-7-12)22-18(14)25/h2-5,9,12H,6-8H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: MXPGRFYPJBUNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.893007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3946671
• LogD (pH = 7.4): 3.3945353
• Log P: 3.394671
• Molar Refractivity: 106.0959 cm^3
• Polarizability: 35.329624 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.93
• LOG S: -3.41
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5