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

• ChemBase ID: 645941
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H27N5O3/c1-3-4-8-23-11-7-20-17(23)15-5-9-22(10-6-15)16(25)13-24-12-14(2)18(26)21-19(24)27/h7,11-12,15H,3-6,8-10,13H2,1-2H3,(H,21,26,27)
• InChIKey: ZWIVPRKXWVCGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0014925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02275372
• LogD (pH = 7.4): 0.6724674
• Log P: 0.7042003
• Molar Refractivity: 100.8853 cm^3
• Polarizability: 38.501717 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.73
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 6