4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine

• ChemBase ID: 314522
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(nc(cc(n1)C)OC(CN1CCCC1)CCC=C)N1CCCC1
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-3-4-9-17(15-22-10-5-6-11-22)24-18-14-16(2)20-19(21-18)23-12-7-8-13-23/h3,14,17H,1,4-13,15H2,2H3
• InChIKey: MQVFMAJKPYRIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• Synonyms: 4-methyl-2-pyrrolidin-1-yl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.43834725
• LogD (pH = 7.4): 2.105189
• Log P: 3.759208
• Molar Refractivity: 99.7551 cm^3
• Polarizability: 37.730705 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.81
• LOG S: -4.71
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8