N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 520600
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cncnc1C)CC1CCCO1
• InChI: InChI=1S/C20H25N3O3/c1-15-19(12-21-14-22-15)20(24)23(13-18-4-3-11-26-18)10-9-16-5-7-17(25-2)8-6-16/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3
• InChIKey: BRESOGFIKIHBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7531279
• LogD (pH = 7.4): 1.7531499
• Log P: 1.7531501
• Molar Refractivity: 100.2711 cm^3
• Polarizability: 38.111713 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -2.65
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7