N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 822635
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1c(c(cnc1NCc1cc2c(OCCC2)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H21FN4O2/c19-15-12-21-18(22-17(15)23-5-8-24-9-6-23)20-11-13-3-4-16-14(10-13)2-1-7-25-16/h3-4,10,12H,1-2,5-9,11H2,(H,20,21,22)
• InChIKey: LOVRQISPAJCKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7282844
• LogD (pH = 7.4): 2.8769617
• Log P: 2.8792615
• Molar Refractivity: 95.8815 cm^3
• Polarizability: 34.681812 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.41
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4