4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase ID: 416663
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(c2c(nc(n1)C)CCN(c1nccs1)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)c1nccs1
• InChI: InChI=1S/C17H23N5OS/c1-13-19-15-4-8-22(17-18-5-12-24-17)7-3-14(15)16(20-13)21-6-2-10-23-11-9-21/h5,12H,2-4,6-11H2,1H3
• InChIKey: ALEACUOSPPGKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC Traditional name: 4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• Synonyms: 2-methyl-4-(1,4-oxazepan-4-yl)-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8926253
• LogD (pH = 7.4): 2.7131064
• Log P: 2.745983
• Molar Refractivity: 97.2384 cm^3
• Polarizability: 35.627655 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -2.3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2