N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 720933
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1cncnc1)NCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(c1cncnc1)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C18H22N4O2/c23-18(16-11-19-14-20-12-16)21-10-15-4-1-7-22(13-15)8-2-5-17-6-3-9-24-17/h2-3,5-6,9,11-12,14-15H,1,4,7-8,10,13H2,(H,21,23)/b5-2+
• InChIKey: YPRKXQZSCQTZLB-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.852391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2498983
• LogD (pH = 7.4): 0.48560733
• Log P: 1.0476508
• Molar Refractivity: 94.1898 cm^3
• Polarizability: 35.045635 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.82
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6