5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 835274
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(18(3)4)12-5-7-19(8-6-12)15(21)13-9-16-11(2)17-14(13)20/h9-10,12H,5-8H2,1-4H3,(H,16,17,20)
• InChIKey: CAKKQCVQRJDNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.965875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8179202
• LogD (pH = 7.4): -2.775987
• Log P: -1.5057292
• Molar Refractivity: 81.7275 cm^3
• Polarizability: 31.341373 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.04
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3