5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 383084
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-21(2)9-10-23-8-6-19-15(23)13-5-4-7-24(11-13)17(26)14-12-22(3)18(27)20-16(14)25/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,20,25,27)
• InChIKey: ZEGRKAWYIUAJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-1-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2469635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.215558
• LogD (pH = 7.4): -2.2703218
• Log P: -1.2975492
• Molar Refractivity: 100.5094 cm^3
• Polarizability: 38.19852 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.75
• LOG S: -1.75
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 5