1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase ID: 580978
• Molecular Formular: C16H22N4S2
• Molecular Mass: 334.50268
• Monoisotopic Mass: 334.12858872
• SMILES: c12c(N3CCC(NC4CCSC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C16H22N4S2/c1-11-8-14-15(17-10-18-16(14)22-11)20-5-2-12(3-6-20)19-13-4-7-21-9-13/h8,10,12-13,19H,2-7,9H2,1H3
• InChIKey: BRXXRFNHVTWTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine
• Synonyms: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-(tetrahydro-3-thienyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3105407
• LogD (pH = 7.4): 0.35305467
• Log P: 2.9221358
• Molar Refractivity: 95.7115 cm^3
• Polarizability: 36.65421 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.54
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3