4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase ID: 457926
• Molecular Formular: C16H17ClN4O2S
• Molecular Mass: 364.84978
• Monoisotopic Mass: 364.07607448
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1sc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H17ClN4O2S/c17-14-2-1-13(24-14)16(22)21-4-3-11-12(9-21)18-10-19-15(11)20-5-7-23-8-6-20/h1-2,10H,3-9H2
• InChIKey: YTMCWROGHMVTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• Synonyms: 7-[(5-chloro-2-thienyl)carbonyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3436642
• LogD (pH = 7.4): 2.3602684
• Log P: 2.3604844
• Molar Refractivity: 93.6653 cm^3
• Polarizability: 34.937637 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.61
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2