3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide

• ChemBase ID: 692921
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(N2CCCC2)cc(ncn1)CCNC(=O)CCc1occc1
• Canonical SMILES: O=C(CCc1ccco1)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(6-5-15-4-3-11-23-15)18-8-7-14-12-16(20-13-19-14)21-9-1-2-10-21/h3-4,11-13H,1-2,5-10H2,(H,18,22)
• InChIKey: BFPHIDZNXCKCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• Synonyms: 3-(2-furyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5394367
• LogD (pH = 7.4): 1.603499
• Log P: 1.6043817
• Molar Refractivity: 88.9676 cm^3
• Polarizability: 33.198544 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.23
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7