1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 721278
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3/c1-12-10-18-11-19-16(12)13-2-6-21(7-3-13)15(24)5-9-22-8-4-14(23)20-17(22)25/h4,8,10-11,13H,2-3,5-7,9H2,1H3,(H,20,23,25)
• InChIKey: ZIMAGNCWZMDPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28527367
• LogD (pH = 7.4): -0.28708762
• Log P: -0.285226
• Molar Refractivity: 91.3588 cm^3
• Polarizability: 34.399097 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.23
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 4