N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 731823
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCc1ccc(o1)C)ncn2)NC1CC1
• InChI: InChI=1S/C17H18N4O2S/c1-9-3-6-12(23-9)7-18-15-13-10(2)14(16(22)21-11-4-5-11)24-17(13)20-8-19-15/h3,6,8,11H,4-5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: MMUNXWAEWCZWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclopropyl-5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5291038
• LogD (pH = 7.4): 2.5304635
• Log P: 2.5304809
• Molar Refractivity: 94.6871 cm^3
• Polarizability: 34.70176 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -5.39
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5