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

• ChemBase ID: 695291
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3/c1-11-9-22(17(25)20-16(11)24)10-15(23)21-7-4-13(5-8-21)14-3-6-18-12(2)19-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,20,24,25)
• InChIKey: JRDMDGPEVONCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20511845
• LogD (pH = 7.4): 0.20435795
• Log P: 0.20543846
• Molar Refractivity: 90.5997 cm^3
• Polarizability: 34.398655 Å^3
• Polar Surface Area: 95.5 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: -0.51
• LOG S: -2.58
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3