N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 762511
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H24N8/c1-13-21-17(16-7-4-8-20-11-16)10-18(22-13)27(2)12-14-5-3-6-15(9-14)19-23-25-26-24-19/h3,5-6,9-10,16,20H,4,7-8,11-12H2,1-2H3,(H,23,24,25,26)
• InChIKey: JHVLZVBFUUGOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: N,2-dimethyl-6-piperidin-3-yl-N-[3-(1H-tetrazol-5-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2138877
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.86779565
• LogD (pH = 7.4): 1.0113795
• Log P: 1.00719
• Molar Refractivity: 118.9327 cm^3
• Polarizability: 39.972458 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -2.99
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5