4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 521534
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(cc(ncn1)C1CCN(CCC(c2oc(cc2)C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1ncnc(c1)N1CCCC1)C
• InChI: InChI=1S/C22H32N4O/c1-17(21-6-5-18(2)27-21)7-12-25-13-8-19(9-14-25)20-15-22(24-16-23-20)26-10-3-4-11-26/h5-6,15-17,19H,3-4,7-14H2,1-2H3
• InChIKey: ZZSFJLNIZMCSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46666247
• LogD (pH = 7.4): 2.0849319
• Log P: 3.7026067
• Molar Refractivity: 111.458 cm^3
• Polarizability: 41.75111 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.72
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6