5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 428981
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1oc(C(=O)NC)cc1)CCN
• Canonical SMILES: NCCc1nc(NCc2ccc(o2)C(=O)NC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H21N5O2S/c1-9-10(2)25-17-14(9)15(21-13(22-17)6-7-18)20-8-11-4-5-12(24-11)16(23)19-3/h4-5H,6-8,18H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: QTYQFAMUNNRKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• Synonyms: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0576452
• LogD (pH = 7.4): 0.09515211
• Log P: 2.0757332
• Molar Refractivity: 100.1594 cm^3
• Polarizability: 36.853336 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.3
• LOG S: -2.93
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 6