(2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine

• ChemBase ID: 790281
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: n1c(N2CCN(CC2)CCN(C)C)ncc(c1c1ccc(cc1)C)c1cocc1
• Canonical SMILES: CN(CCN1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cocc1)C
• InChI: InChI=1S/C23H29N5O/c1-18-4-6-19(7-5-18)22-21(20-8-15-29-17-20)16-24-23(25-22)28-13-11-27(12-14-28)10-9-26(2)3/h4-8,15-17H,9-14H2,1-3H3
• InChIKey: VMPLYSNCOLJRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine
• Synonyms: (2-{4-[5-(3-furyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75396144
• LogD (pH = 7.4): 2.3065686
• Log P: 4.0362973
• Molar Refractivity: 118.6211 cm^3
• Polarizability: 47.34771 Å^3
• Polar Surface Area: 48.64 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: 3.25
• LOG S: -3.82
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 6