N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide

• ChemBase ID: 544112
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c2sccc2ncn1)N1CC(C(=O)N(CC(C)C)C)OCC1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)c1ncnc2c1scc2)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(2)8-19(3)16(21)13-9-20(5-6-22-13)15-14-12(4-7-23-14)17-10-18-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3
• InChIKey: MSGZWXYBEUXTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide
• Synonyms: N-isobutyl-N-methyl-4-thieno[3,2-d]pyrimidin-4-yl-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.704355
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.363565
• LogD (pH = 7.4): 2.3701787
• Log P: 2.3702638
• Molar Refractivity: 90.6967 cm^3
• Polarizability: 35.449062 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.5
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4