N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 776648
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(c(C(=O)NC2CCN(Cc3occc3)CC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H22N4O3/c26-20(18-13-22-19(24-21(18)27)15-5-2-1-3-6-15)23-16-8-10-25(11-9-16)14-17-7-4-12-28-17/h1-7,12-13,16H,8-11,14H2,(H,23,26)(H,22,24,27)
• InChIKey: ASGKSRDMXLJKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[1-(2-furylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.805541
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8600545
• LogD (pH = 7.4): 2.6129718
• Log P: 3.2238464
• Molar Refractivity: 116.8575 cm^3
• Polarizability: 40.56512 Å^3
• Polar Surface Area: 91.49 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: 2.01
• LOG S: -3.68
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5