6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 351020
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H14N4O3/c21-14-7-13(18-16(23)19-14)15(22)20-6-5-12-10(8-20)9-3-1-2-4-11(9)17-12/h1-4,7,17H,5-6,8H2,(H2,18,19,21,23)
• InChIKey: BMFHXEWTIJLSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813166
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.033040702
• LogD (pH = 7.4): -0.049098283
• Log P: -0.03283171
• Molar Refractivity: 83.8868 cm^3
• Polarizability: 32.193867 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.26
• LOG S: -3.0
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 1