(4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 865537
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C13H17N5O3/c1-9-2-3-18-11(15-16-13(18)14-9)12(20)17-4-5-21-8-10(6-17)7-19/h2-3,10,19H,4-8H2,1H3
• InChIKey: MCCBGNQNXCWDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: {4-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2010663
• LogD (pH = 7.4): -2.201066
• Log P: -2.2010658
• Molar Refractivity: 77.8705 cm^3
• Polarizability: 27.90023 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.88
• LOG S: -1.03
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2