N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 757111
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(c(C(=O)NCC(N2CCCC2)c2occc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C21H22N4O3/c26-20(16-13-22-19(24-21(16)27)15-7-2-1-3-8-15)23-14-17(18-9-6-12-28-18)25-10-4-5-11-25/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,23,26)(H,22,24,27)
• InChIKey: DKCAYBXBMXISGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.796914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6098313
• LogD (pH = 7.4): 3.2575529
• Log P: 3.6263347
• Molar Refractivity: 116.6367 cm^3
• Polarizability: 40.564625 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.11
• LOG S: -3.76
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6