6-(piperidin-1-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 345036
• Molecular Formular: C13H20N8
• Molecular Mass: 288.3515
• Monoisotopic Mass: 288.18109268
• SMILES: n1n[nH]c(n1)CCCNc1cc(N2CCCCC2)ncn1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C13H20N8/c1-2-7-21(8-3-1)13-9-12(15-10-16-13)14-6-4-5-11-17-19-20-18-11/h9-10H,1-8H2,(H,14,15,16)(H,17,18,19,20)
• InChIKey: QYMFEYOFLXXGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(piperidin-1-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-4-amine
• Synonyms: 6-piperidin-1-yl-N-[3-(1H-tetrazol-5-yl)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0651755
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.72704506
• LogD (pH = 7.4): -0.4518411
• Log P: -0.6988525
• Molar Refractivity: 85.7683 cm^3
• Polarizability: 29.436768 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -2.67
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6