3-(4-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide

• ChemBase ID: 533861
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CCN(CCC(=O)N)CC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C21H29N5O2/c1-2-3-18-14-20(28)24-21(23-18)17-6-4-16(5-7-17)15-26-12-10-25(11-13-26)9-8-19(22)27/h4-7,14H,2-3,8-13,15H2,1H3,(H2,22,27)(H,23,24,28)
• InChIKey: BDOWXFYIXDDYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{[4-(4-oxo-6-propyl-3H-pyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide
• Synonyms: 3-{4-[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)benzyl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.169648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6478577
• LogD (pH = 7.4): 0.10006955
• Log P: 0.87562567
• Molar Refractivity: 112.1633 cm^3
• Polarizability: 42.431534 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.49
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 8