N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(1-methylpiperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 423669
• Molecular Formular: C14H22N8S
• Molecular Mass: 334.44308
• Monoisotopic Mass: 334.16881374
• SMILES: c1(n(nnn1)C)SCCNc1cc(C2CN(CCC2)C)ncn1
• Canonical SMILES: CN1CCCC(C1)c1ncnc(c1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N8S/c1-21-6-3-4-11(9-21)12-8-13(17-10-16-12)15-5-7-23-14-18-19-20-22(14)2/h8,10-11H,3-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: WDDDHNPSHAOMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(1-methylpiperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(1-methylpiperidin-3-yl)pyrimidin-4-amine
• Synonyms: 6-(1-methylpiperidin-3-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.54573
• LogD (pH = 7.4): 0.23585272
• Log P: 1.124843
• Molar Refractivity: 107.3944 cm^3
• Polarizability: 34.651356 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -1.92
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 6