N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 722069
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc[nH]c1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-24-10-7-17(8-11-24)14-25(21(27)19-13-22-15-23-20(19)26)12-9-16-3-5-18(28-2)6-4-16/h3-6,13,15,17H,7-12,14H2,1-2H3,(H,22,23,26)
• InChIKey: VJURMHBKVPHTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.366612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1576757
• LogD (pH = 7.4): -0.54415256
• Log P: 0.5474326
• Molar Refractivity: 108.649 cm^3
• Polarizability: 41.603504 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.43
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7