2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 398425
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC1CCSC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NC1CSCC1)c1ccco1
• InChI: InChI=1S/C16H20N4OS/c1-2-14(21-8-1)16-19-13-4-7-17-6-3-12(13)15(20-16)18-11-5-9-22-10-11/h1-2,8,11,17H,3-7,9-10H2,(H,18,19,20)
• InChIKey: MIPXHPSTVZITNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(2-furyl)-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.331762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1443877
• LogD (pH = 7.4): 0.05262815
• Log P: 2.1337082
• Molar Refractivity: 101.5081 cm^3
• Polarizability: 34.533627 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -0.94
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3