N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 756555
• Molecular Formular: C17H25N9O
• Molecular Mass: 371.4401
• Monoisotopic Mass: 371.21820647
• SMILES: c12c(N3CCC(NCc4n(cnn4)CCCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCCn1cnnc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H25N9O/c1-27-8-2-5-26-12-23-24-14(26)9-18-13-3-6-25(7-4-13)17-15-16(20-10-19-15)21-11-22-17/h10-13,18H,2-9H2,1H3,(H,19,20,21,22)
• InChIKey: IFZHUPKKDKQBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844054
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.3236654
• LogD (pH = 7.4): -1.5145525
• Log P: -0.99490654
• Molar Refractivity: 104.4001 cm^3
• Polarizability: 38.721394 Å^3
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.24
• LOG S: -2.42
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 8