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

• ChemBase ID: 857275
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1c(c2cc(NCc3ccccn3)nc3c2cc[nH]3)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H20N6O2/c1-12-17(19(27)26(3)20(28)25(12)2)15-10-16(24-18-14(15)7-9-22-18)23-11-13-6-4-5-8-21-13/h4-10H,11H2,1-3H3,(H2,22,23,24)
• InChIKey: GVOYUVAWLZZNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.961784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.272939
• LogD (pH = 7.4): 1.3649774
• Log P: 1.3662815
• Molar Refractivity: 107.3569 cm^3
• Polarizability: 40.05528 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -2.65
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 4