1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 778012
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc(nc1O)C1CC1)NCc1ccco1
• InChI: InChI=1S/C19H22N4O4/c24-17(21-10-14-2-1-9-27-14)13-5-7-23(8-6-13)19(26)15-11-20-16(12-3-4-12)22-18(15)25/h1-2,9,11-13H,3-8,10H2,(H,21,24)(H,20,22,25)
• InChIKey: SPIQVGQXUSHWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.887291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7987994
• LogD (pH = 7.4): 1.7986658
• Log P: 1.7988032
• Molar Refractivity: 98.0164 cm^3
• Polarizability: 36.62487 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -2.53
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5