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

• ChemBase ID: 341198
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc(nc1)C1CC1)NCc1ccco1
• InChI: InChI=1S/C19H22N4O3/c24-18(22-12-16-2-1-9-26-16)14-5-7-23(8-6-14)19(25)15-10-20-17(21-11-15)13-3-4-13/h1-2,9-11,13-14H,3-8,12H2,(H,22,24)
• InChIKey: MRUMTUCNUZXJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8018718
• LogD (pH = 7.4): 0.8018776
• Log P: 0.80187863
• Molar Refractivity: 95.722 cm^3
• Polarizability: 35.974224 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -2.45
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5