5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 313267
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C16H25N5O2/c1-19-4-2-14(3-5-19)20-6-8-21(9-7-20)15(22)10-13-11-17-12-18-16(13)23/h11-12,14H,2-10H2,1H3,(H,17,18,23)
• InChIKey: BIVHZUKBYUYTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.570363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.524937
• LogD (pH = 7.4): -3.2660277
• Log P: -2.012571
• Molar Refractivity: 88.5995 cm^3
• Polarizability: 33.98558 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -2.14
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3