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

• ChemBase ID: 846147
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c(C)[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H20N6O2/c1-9-13(15(23)21-16(24)19-9)11-8-12(17-6-7-22(2)3)20-14-10(11)4-5-18-14/h4-5,8H,6-7H2,1-3H3,(H2,17,18,20)(H2,19,21,23,24)
• InChIKey: HZJNWEVBTFCKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.934811
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7466466
• LogD (pH = 7.4): -1.062624
• Log P: 0.087567054
• Molar Refractivity: 93.6491 cm^3
• Polarizability: 34.73622 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.05
• LOG S: -2.49
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 5