6-methyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 748689
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1cc(c2c(C)[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H13N5O2/c1-6-10(12(19)18-13(20)16-6)8-5-9(14-2)17-11-7(8)3-4-15-11/h3-5H,1-2H3,(H2,14,15,17)(H2,16,18,19,20)
• InChIKey: BQOHQXNDQCXHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902003
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.21925405
• LogD (pH = 7.4): 0.32769933
• Log P: 0.3306568
• Molar Refractivity: 75.63 cm^3
• Polarizability: 27.697453 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.2
• LOG S: -2.2
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 2