1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 465623
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)COCC1CCCCO1
• InChI: InChI=1S/C19H28N4O4/c24-18(13-26-12-15-3-1-2-8-27-15)23-5-4-16-17(11-23)20-14-21-19(16)22-6-9-25-10-7-22/h14-15H,1-13H2
• InChIKey: SGYKGXPYWKGJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 4-morpholin-4-yl-7-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.757505
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.49559277
• LogD (pH = 7.4): 0.5122079
• Log P: 0.51242405
• Molar Refractivity: 101.4493 cm^3
• Polarizability: 38.457275 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.14
• LOG S: -3.38
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5