N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 856495
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H30N6O/c1-14-12-15(2)26-18(23-24-20(26)21-14)19(27)22-16-8-7-11-25(13-16)17-9-5-3-4-6-10-17/h12,16-17H,3-11,13H2,1-2H3,(H,22,27)
• InChIKey: RFFHPGFYFFDGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9380304
• LogD (pH = 7.4): -0.45880494
• Log P: 1.3576843
• Molar Refractivity: 109.0448 cm^3
• Polarizability: 40.080254 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.63
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3