N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 447707
• Molecular Formular: C19H23N7S
• Molecular Mass: 381.49782
• Monoisotopic Mass: 381.17356477
• SMILES: n1c(N2CCC(NCc3sc(nn3)N)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1nnc(s1)N
• InChI: InChI=1S/C19H23N7S/c1-13-11-16(23-18(22-13)14-5-3-2-4-6-14)26-9-7-15(8-10-26)21-12-17-24-25-19(20)27-17/h2-6,11,15,21H,7-10,12H2,1H3,(H2,20,25)
• InChIKey: XTYYKNULWXFAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13331
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.50380975
• LogD (pH = 7.4): 1.9142264
• Log P: 2.3821068
• Molar Refractivity: 121.0679 cm^3
• Polarizability: 41.197792 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -2.61
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5