N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine

• ChemBase ID: 328482
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(nc(nc(c1)OC(CN(C1CCN(CC1)C)C)CCC=C)C)n1nccc1
• Canonical SMILES: C=CCCC(Oc1nc(C)nc(c1)n1cccn1)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N6O/c1-5-6-8-19(16-26(4)18-9-13-25(3)14-10-18)28-21-15-20(23-17(2)24-21)27-12-7-11-22-27/h5,7,11-12,15,18-19H,1,6,8-10,13-14,16H2,2-4H3
• InChIKey: WESIFVVDLODWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-(2-{[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine
• Synonyms: N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0783198
• LogD (pH = 7.4): 0.4673
• Log P: 3.1268191
• Molar Refractivity: 114.4577 cm^3
• Polarizability: 43.41553 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -3.92
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9