3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 425885
• Molecular Formular: C24H32N6O
• Molecular Mass: 420.55048
• Monoisotopic Mass: 420.26375967
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1CN(CCCc3ccccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C24H32N6O/c1-18-22(19(2)30-24(27-18)25-17-26-30)12-13-23(31)28-21-11-7-15-29(16-21)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,17,21H,6-7,10-16H2,1-2H3,(H,28,31)
• InChIKey: DRQOPDXOTFTBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.017375404
• LogD (pH = 7.4): 1.6974058
• Log P: 2.9844465
• Molar Refractivity: 135.1725 cm^3
• Polarizability: 46.82306 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 8