1-(4-aminoazepan-1-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase ID: 865851
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CCC(N)CCC1)C)ncn2
• Canonical SMILES: NC1CCCN(CC1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H24N6O/c1-11-14(12(2)22-16(20-11)18-10-19-22)5-6-15(23)21-8-3-4-13(17)7-9-21/h10,13H,3-9,17H2,1-2H3
• InChIKey: SRJHZDOBUBAKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminoazepan-1-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC Traditional name: 1-(4-aminoazepan-1-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• Synonyms: 1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0242994
• LogD (pH = 7.4): -2.4809816
• Log P: -0.005248977
• Molar Refractivity: 100.8967 cm^3
• Polarizability: 33.636906 Å^3
• Polar Surface Area: 89.41 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: 0.01
• LOG S: -2.83
• Polar Surface Area: 89.41 Å^2
• Rotatable Bonds: 3