{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(pyridin-3-yl)propyl]amine

• ChemBase ID: 360325
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(ncc(CN(C(c2cnccc2)CC)C)cn1)c1occc1
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H20N4O/c1-3-16(15-6-4-8-19-12-15)22(2)13-14-10-20-18(21-11-14)17-7-5-9-23-17/h4-12,16H,3,13H2,1-2H3
• InChIKey: WDTHFFWXPLKTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(pyridin-3-yl)propyl]amine
• IUPAC Traditional name: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(pyridin-3-yl)propyl]amine
• Synonyms: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-methyl-1-pyridin-3-ylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6634661
• LogD (pH = 7.4): 2.3521116
• Log P: 2.7814167
• Molar Refractivity: 100.4655 cm^3
• Polarizability: 35.126823 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -0.95
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6