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

• ChemBase ID: 366581
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-9-14(16(23)22-17(24)19-9)12-8-13(20-10-4-2-3-5-10)21-15-11(12)6-7-18-15/h6-8,10H,2-5H2,1H3,(H2,18,20,21)(H2,19,22,23,24)
• InChIKey: HSJDSMLHXLRXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902001
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.588169
• LogD (pH = 7.4): 1.6826313
• Log P: 1.6853586
• Molar Refractivity: 92.0432 cm^3
• Polarizability: 34.322258 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.7
• LOG S: -3.88
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 3