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

• ChemBase ID: 731738
• Molecular Formular: C13H19N7S
• Molecular Mass: 305.40186
• Monoisotopic Mass: 305.14226464
• SMILES: c1(n(nnn1)C)SCCNc1nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(NCCSc2nnnn2C)nc(c1)C1CCC1
• InChI: InChI=1S/C13H19N7S/c1-9-8-11(10-4-3-5-10)16-12(15-9)14-6-7-21-13-17-18-19-20(13)2/h8,10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: LJHONGOZKZKJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8347743
• LogD (pH = 7.4): 1.92115
• Log P: 1.9223733
• Molar Refractivity: 98.0463 cm^3
• Polarizability: 31.216925 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.48
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6