4-amino-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile

• ChemBase ID: 652394
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n12c(nnc1CCN(c1nc(c(C#N)cn1)N)CC2)C1OCCC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C15H18N8O/c16-8-10-9-18-15(19-13(10)17)22-4-3-12-20-21-14(23(12)6-5-22)11-2-1-7-24-11/h9,11H,1-7H2,(H2,17,18,19)
• InChIKey: KEUNUJSRIGKLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-[3-(tetrahydrofuran-2-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593597
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.02923297
• LogD (pH = 7.4): 0.032727066
• Log P: 0.03277179
• Molar Refractivity: 90.7505 cm^3
• Polarizability: 32.071953 Å^3
• Polar Surface Area: 118.77 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: 1.11
• LOG S: -2.79
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 2