ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase ID: 612461
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-27-19(26)25-11-9-24(10-12-25)18-14-6-8-20-13-16(14)22-17(23-18)15-5-3-4-7-21-15/h3-5,7,20H,2,6,8-13H2,1H3
• InChIKey: XRIYYIFLBSGXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3337602
• LogD (pH = 7.4): 1.4208864
• Log P: 2.192718
• Molar Refractivity: 113.0755 cm^3
• Polarizability: 39.372414 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -1.98
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 4