2-ethyl-6-methyl-5-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 580455
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-17-22-14(4)16(20(27)23-17)11-18(26)24-9-6-7-15(12-24)19-21-8-10-25(19)13(2)3/h8,10,13,15H,5-7,9,11-12H2,1-4H3,(H,22,23,27)
• InChIKey: MJJFXIXLDJACIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-5-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-5-{2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-ethyl-5-{2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32590413
• LogD (pH = 7.4): 0.94744927
• Log P: 0.98107487
• Molar Refractivity: 105.1366 cm^3
• Polarizability: 39.82538 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.19
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5