(2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 848939
• Molecular Formular: C29H34N6O2
• Molecular Mass: 498.61926
• Monoisotopic Mass: 498.27432436
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1cnn2c1nccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H34N6O2/c1-37-18-17-34(22-24-9-5-12-30-20-24)27(19-23-7-3-2-4-8-23)25-10-15-33(16-11-25)29(36)26-21-32-35-14-6-13-31-28(26)35/h2-9,12-14,20-21,25,27H,10-11,15-19,22H2,1H3
• InChIKey: HWKZTWXUOQKOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-methoxyethyl){2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]ethyl}(3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36179423
• LogD (pH = 7.4): 1.0545406
• Log P: 2.9710984
• Molar Refractivity: 155.4515 cm^3
• Polarizability: 55.186527 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.58
• LOG S: -3.64
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 9