4-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase ID: 687858
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(c2c(ncn1)CCN(Cc1sccc1)CC2)N1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)c1ncnc2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-3-15(24-12-1)13-21-7-4-16-17(5-8-21)19-14-20-18(16)22-6-2-10-23-11-9-22/h1,3,12,14H,2,4-11,13H2
• InChIKey: JMNDYHKWPCIWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC Traditional name: 4-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• Synonyms: 4-(1,4-oxazepan-4-yl)-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48153138
• LogD (pH = 7.4): 1.2360861
• Log P: 2.5308206
• Molar Refractivity: 98.9363 cm^3
• Polarizability: 36.94395 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.0
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3