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

• ChemBase ID: 557401
• Molecular Formular: C14H22N8
• Molecular Mass: 302.37808
• Monoisotopic Mass: 302.19674274
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)c1nnn[nH]1)N(C)C
• InChI: InChI=1S/C14H22N8/c1-9-10(2)15-14(21(3)4)16-13(9)22-7-5-11(6-8-22)12-17-19-20-18-12/h11H,5-8H2,1-4H3,(H,17,18,19,20)
• InChIKey: VQEHDIVGSXXMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.946581
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.45080352
• LogD (pH = 7.4): -0.056673523
• Log P: -0.511995
• Molar Refractivity: 89.9692 cm^3
• Polarizability: 31.123352 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.75
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3