2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 606641
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H20N4O/c1-3-9-20-16(6-1)17-7-2-4-10-23(17)14-15-12-21-19(22-13-15)18-8-5-11-24-18/h1,3,5-6,8-9,11-13,17H,2,4,7,10,14H2
• InChIKey: KUVQYTNASZQKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(2-furyl)-5-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4629045
• LogD (pH = 7.4): 2.8510327
• Log P: 3.006848
• Molar Refractivity: 102.8878 cm^3
• Polarizability: 36.23831 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -0.58
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4