N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide

• ChemBase ID: 760623
• Molecular Formular: C18H27N5O3S
• Molecular Mass: 393.50368
• Monoisotopic Mass: 393.18346075
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C18H27N5O3S/c1-13(24)21-15(4-10-27-2)18(25)23-5-3-14-16(11-23)19-12-20-17(14)22-6-8-26-9-7-22/h12,15H,3-11H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: GTCZVUKRVZPOPG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• Synonyms: N-{(1S)-3-(methylthio)-1-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]propyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.316335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07853453
• LogD (pH = 7.4): -0.061923493
• Log P: -0.061702725
• Molar Refractivity: 106.5263 cm^3
• Polarizability: 40.221912 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.99
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6