N-(1,2-oxazol-3-ylmethyl)-7-(pyridazine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 486652
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1nocc1)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C17H17N7O2/c25-17(15-2-1-6-21-22-15)24-7-3-13-14(4-8-24)19-11-20-16(13)18-10-12-5-9-26-23-12/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,18,19,20)
• InChIKey: UTLBQCYTUPCLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-7-(pyridazine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-7-(pyridazine-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(isoxazol-3-ylmethyl)-7-(pyridazin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.023674
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.19483384
• LogD (pH = 7.4): -0.14398125
• Log P: -0.14329186
• Molar Refractivity: 97.0676 cm^3
• Polarizability: 34.460262 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.51
• LOG S: -1.78
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4