N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 479532
• Molecular Formular: C14H19N9S
• Molecular Mass: 345.42596
• Monoisotopic Mass: 345.14841265
• SMILES: s1c(nnc1N)C(NC1CCN(c2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: Nc1nnc(s1)C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C14H19N9S/c1-8(13-21-22-14(15)24-13)20-9-2-4-23(5-3-9)12-10-11(17-6-16-10)18-7-19-12/h6-9,20H,2-5H2,1H3,(H2,15,22)(H,16,17,18,19)
• InChIKey: XLEXKDXHWJLBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.843684
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.242112
• LogD (pH = 7.4): -0.44287896
• Log P: 0.046489216
• Molar Refractivity: 94.4223 cm^3
• Polarizability: 34.72323 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.81
• LOG S: -1.4
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4