6-propyl-2-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 497875
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CCC(N3CCCC3)CC2)cc1
• Canonical SMILES: CCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-2-5-20-16-22(28)25-23(24-20)19-8-6-18(7-9-19)17-26-14-10-21(11-15-26)27-12-3-4-13-27/h6-9,16,21H,2-5,10-15,17H2,1H3,(H,24,25,28)
• InChIKey: TYFYRVUUOBNQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-2-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-propyl-2-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-propyl-2-{4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.050584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9701046
• LogD (pH = 7.4): 0.09761252
• Log P: 1.8034818
• Molar Refractivity: 116.4991 cm^3
• Polarizability: 44.192207 Å^3
• Polar Surface Area: 47.94 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: 2.8
• LOG S: -4.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6