N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 788443
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H20ClN3O2/c1-12-16(10-21-17(22-12)14-4-5-14)18(23)20-8-9-24-11-13-2-6-15(19)7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,20,23)
• InChIKey: ZULOIKXOHAEIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6547737
• LogD (pH = 7.4): 2.6548688
• Log P: 2.6548705
• Molar Refractivity: 93.7734 cm^3
• Polarizability: 35.55248 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.03
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7