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

• ChemBase ID: 597545
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(ncnc1CCN(Cc1cocc1)CC2)NCc1cscc1
• Canonical SMILES: o1ccc(c1)CN1CCc2c(CC1)c(ncn2)NCc1ccsc1
• InChI: InChI=1S/C18H20N4OS/c1-5-22(10-15-3-7-23-11-15)6-2-17-16(1)18(21-13-20-17)19-9-14-4-8-24-12-14/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,19,20,21)
• InChIKey: UCBVOJUFFSKGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(furan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(3-furylmethyl)-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.309423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15163766
• LogD (pH = 7.4): 1.9318033
• Log P: 2.7863748
• Molar Refractivity: 98.1035 cm^3
• Polarizability: 36.06762 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.08
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5