N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 572484
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H27N7/c1-2-19-15-7-10-20-18(21-15)24-12-8-14(9-13-24)17-23-22-16-6-4-3-5-11-25(16)17/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,19,20,21)
• InChIKey: KPTDVPRUQVTKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine
• Synonyms: N-ethyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8166233
• LogD (pH = 7.4): 1.8849779
• Log P: 2.0373352
• Molar Refractivity: 103.1954 cm^3
• Polarizability: 36.75621 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.68
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4