7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 383814
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c12c(ncn(c1=O)Cc1n3c(nn1)CCCCC3)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H17N5OS/c1-10-8-22-14-13(10)16-9-19(15(14)21)7-12-18-17-11-5-3-2-4-6-20(11)12/h8-9H,2-7H2,1H3
• InChIKey: MDWCRAGPOUHXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.555847
• LogD (pH = 7.4): 1.5563136
• Log P: 1.5563196
• Molar Refractivity: 88.2725 cm^3
• Polarizability: 31.170153 Å^3
• Polar Surface Area: 63.38 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: 0.84
• LOG S: -2.21
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 2