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

• ChemBase ID: 680112
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2occc2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCc2c(CC1)ncnc2NCc1ccco1
• InChI: InChI=1S/C17H17N5O2S/c23-17(15-9-25-11-21-15)22-5-3-13-14(4-6-22)19-10-20-16(13)18-8-12-2-1-7-24-12/h1-2,7,9-11H,3-6,8H2,(H,18,19,20)
• InChIKey: TVXMWEVPUCVSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.877068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2760216
• LogD (pH = 7.4): 1.3264889
• Log P: 1.3271726
• Molar Refractivity: 96.0407 cm^3
• Polarizability: 34.903343 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.65
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4