10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 233278
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC(CC1)C)c1c(s2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C16H21N3OS/c1-10-5-7-19(8-6-10)9-13-17-15(20)14-11-3-2-4-12(11)21-16(14)18-13/h10H,2-9H2,1H3,(H,17,18,20)
• InChIKey: KMIGEGZIGFFRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-[(4-methylpiperidin-1-yl)methyl]-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04638747
• PubChem SID: 164289188
• PubChem CID: 2414078

CALCULATED PROPERTIES

• Acid pKa: 9.281757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1111307
• LogD (pH = 7.4): 2.855971
• Log P: 2.8888872
• Molar Refractivity: 86.5945 cm^3
• Polarizability: 31.99289 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%