6-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 530283
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-19-12-17(22-14-23-19)15-6-10-24(11-7-15)20(27)16-4-3-9-25(13-16)18-5-1-2-8-21-18/h1-2,5,8,12,14-16H,3-4,6-7,9-11,13H2,(H,22,23,26)
• InChIKey: QNMXLMLBRDFELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.430112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03240391
• LogD (pH = 7.4): 0.8649627
• Log P: 0.9122219
• Molar Refractivity: 104.6974 cm^3
• Polarizability: 38.924805 Å^3
• Polar Surface Area: 77.9 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: 0.27
• LOG S: -3.42
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3