2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 498930
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c12C(C(=O)N3Cc4c(nc(nc4)CC(C)C)C3)CCCCn1nnn2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)7-15-18-8-12-9-23(10-14(12)19-15)17(25)13-5-3-4-6-24-16(13)20-21-22-24/h8,11,13H,3-7,9-10H2,1-2H3
• InChIKey: OLQAPROAXHDAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 9-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5468317
• LogD (pH = 7.4): 1.5468982
• Log P: 1.5468991
• Molar Refractivity: 105.6901 cm^3
• Polarizability: 34.929653 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.14
• LOG S: -2.88
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3