6-(propan-2-yloxy)-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase ID: 484488
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n12c(nnc1CCCCC2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2nnc3n2CCCCC3)nc(n1)N)C
• InChI: InChI=1S/C15H23N7O/c1-10(2)23-14-8-11(18-15(16)19-14)17-9-13-21-20-12-6-4-3-5-7-22(12)13/h8,10H,3-7,9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: SKBYBOMMAOCCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.123245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.026810635
• LogD (pH = 7.4): 1.2354256
• Log P: 1.3585994
• Molar Refractivity: 92.3654 cm^3
• Polarizability: 32.74722 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.02
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5