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

• ChemBase ID: 771768
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C14H22N4O3/c1-9(17(2)3)10-4-6-18(7-5-10)13(20)11-8-15-14(21)16-12(11)19/h8-10H,4-7H2,1-3H3,(H2,15,16,19,21)
• InChIKey: HXJVFPVXUYDQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.179288
• LogD (pH = 7.4): -3.2436802
• Log P: -2.0296824
• Molar Refractivity: 78.3471 cm^3
• Polarizability: 30.02296 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.932344

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.1
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3