2-(furan-2-yl)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]azepane

• ChemBase ID: 841987
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(15-13-20-19(21-14-15)22-8-11-25-12-9-22)23-7-3-1-2-5-16(23)17-6-4-10-26-17/h4,6,10,13-14,16H,1-3,5,7-9,11-12H2
• InChIKey: XVJLWCCDOUOARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0554295
• LogD (pH = 7.4): 2.0554783
• Log P: 2.055479
• Molar Refractivity: 98.4599 cm^3
• Polarizability: 36.662643 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -3.15
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3