4-[7-(5-chloropyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase ID: 697044
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(Cl)cnc1)CC2
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-13-7-12(8-19-9-13)17(24)23-2-1-14-15(10-23)20-11-21-16(14)22-3-5-25-6-4-22/h7-9,11H,1-6,10H2
• InChIKey: VSVKEOFNBUXYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(5-chloropyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[7-(5-chloropyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• Synonyms: 7-[(5-chloropyridin-3-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: -0.41
• LOG S: -2.78

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.047037
• LogD (pH = 7.4): 1.0637176
• Log P: 1.0639346
• Molar Refractivity: 95.4586 cm^3
• Polarizability: 35.289997 Å^3
• Polar Surface Area: 71.45 Å^2