methyl 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 738993
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c12c(c(sc1ncnc2N1Cc2n(cnc2)CCC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5O2S/c1-10-12-14(18-8-19-15(12)24-13(10)16(22)23-2)20-4-3-5-21-9-17-6-11(21)7-20/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: DSXVPHPFJHSPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: methyl 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8013306
• LogD (pH = 7.4): 2.2505898
• Log P: 2.2831767
• Molar Refractivity: 92.8457 cm^3
• Polarizability: 34.411438 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -2.72
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3