N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 502688
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: c12c(N3CCc4c(ncnc4CC3)NC3CCOC3)ncnc1[nH]cn2
• Canonical SMILES: C1OCC(C1)Nc1ncnc2c1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H20N8O/c1-4-25(17-14-16(21-9-19-14)22-10-23-17)5-2-13-12(1)15(20-8-18-13)24-11-3-6-26-7-11/h8-11H,1-7H2,(H,18,20,24)(H,19,21,22,23)
• InChIKey: RVPKXGPQBVCWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(9H-purin-6-yl)-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845148
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.16882816
• LogD (pH = 7.4): 0.5197448
• Log P: 0.533755
• Molar Refractivity: 99.2086 cm^3
• Polarizability: 36.125355 Å^3
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -2.77
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 3