5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 522373
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1c(C)n(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C18H24N6O2/c1-11-15(17(25)24(5)18(26)23(11)4)13-10-14(19-8-9-22(2)3)21-16-12(13)6-7-20-16/h6-7,10H,8-9H2,1-5H3,(H2,19,20,21)
• InChIKey: YVVWWEHXXSZKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethylpyrimidine-2,4-dione
• Synonyms: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2989857
• LogD (pH = 7.4): -0.61400884
• Log P: 0.79665345
• Molar Refractivity: 103.4425 cm^3
• Polarizability: 38.413635 Å^3
• Polar Surface Area: 84.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 87.95 Å^2
• Rotatable Bonds: 5