N-(4-phenylbutyl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 358032
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)NCCCCc2ccccc2)cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)NCCCCc1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)17-20-12-16(13-21-17)18(22)19-11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: RXMXXNGXXOOUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-phenylbutyl)-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(4-phenylbutyl)pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-(4-phenylbutyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1842375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5942242
• LogD (pH = 7.4): 3.5942318
• Log P: 3.5942326
• Molar Refractivity: 89.0928 cm^3
• Polarizability: 33.70834 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.01
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7