{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase ID: 691967
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: n1n2c(cc1CN(CC1CCN(CC1)CCOC)C)CNCC2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H31N5O/c1-20(13-15-3-6-21(7-4-15)9-10-23-2)14-16-11-17-12-18-5-8-22(17)19-16/h11,15,18H,3-10,12-14H2,1-2H3
• InChIKey: BYHIMPUGKGVCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• Synonyms: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.2421994
• LogD (pH = 7.4): -2.3980238
• Log P: 0.17123091
• Molar Refractivity: 105.451 cm^3
• Polarizability: 36.645508 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -0.26
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7