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

• ChemBase ID: 594081
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2nocc2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C16H16N6O2S/c23-16(14-8-17-10-25-14)22-4-1-12-13(2-5-22)19-9-20-15(12)18-7-11-3-6-24-21-11/h3,6,8-10H,1-2,4-5,7H2,(H,18,19,20)
• InChIKey: YHNIAVSTCPQISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.023674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40798748
• LogD (pH = 7.4): 0.45884296
• Log P: 0.4595324
• Molar Refractivity: 94.7257 cm^3
• Polarizability: 34.0727 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.24
• LOG S: -2.05
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4