{7-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 865106
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(c3cc(N4CCOCC4)ncn3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c18-10-13-8-12-2-1-3-14(17(12)23-13)15-9-16(20-11-19-15)21-4-6-22-7-5-21/h1-3,9,11,13H,4-8,10,18H2
• InChIKey: CIFMRBGSDXWWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: 1-[7-(6-morpholin-4-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2669269
• LogD (pH = 7.4): -0.16851757
• Log P: 1.7118126
• Molar Refractivity: 88.6959 cm^3
• Polarizability: 34.875267 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -0.58
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3