1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 380617
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H25N7O2/c1-13-12-14(2)26-17(22-23-19(26)21-13)18(27)25-7-4-15(5-8-25)16-20-6-9-24(16)10-11-28-3/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3
• InChIKey: LRJKXDUFZKGWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3681054
• LogD (pH = 7.4): -0.7251899
• Log P: -0.6956905
• Molar Refractivity: 108.2279 cm^3
• Polarizability: 38.98721 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.19
• LOG S: -3.14
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5