N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 718879
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-4-6-19(13-16)26-11-9-25(10-12-26)8-7-21(27)22-15-20-23-17(2)14-18(3)24-20/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,27)
• InChIKey: RAKXWIDFLQFTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1991968
• LogD (pH = 7.4): 1.5822643
• Log P: 2.328589
• Molar Refractivity: 109.0514 cm^3
• Polarizability: 41.30253 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6