ethyl 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate

• ChemBase ID: 502232
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c(C(=O)OCC)cccn2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCOC(=O)c1cccnc1N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-24-18(23)14-6-5-7-19-17(14)22-10-13-9-20-16(8-12(2)3)21-15(13)11-22/h5-7,9,12H,4,8,10-11H2,1-3H3
• InChIKey: LCOONPLVROGRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate
• Synonyms: ethyl 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5150895
• LogD (pH = 7.4): 3.5738618
• Log P: 3.5746675
• Molar Refractivity: 93.1273 cm^3
• Polarizability: 34.881344 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.23
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6