4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase ID: 638993
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: n1(nc(cc1C)C)C1CN(C2CCN(c3nc(nc(c3)CCC)C)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C22H34N6/c1-5-6-19-14-22(24-18(4)23-19)26-10-7-20(8-11-26)27-12-9-21(15-27)28-17(3)13-16(2)25-28/h13-14,20-21H,5-12,15H2,1-4H3
• InChIKey: YWUJHPZXBJGSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC Traditional name: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• Synonyms: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4169613
• LogD (pH = 7.4): 1.3162373
• Log P: 3.1425495
• Molar Refractivity: 126.6595 cm^3
• Polarizability: 43.374454 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -3.88
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5