N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 350376
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCC)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCC)CC
• InChI: InChI=1S/C15H22N4O2S/c1-5-10(7-21-4)19-13-11-9(3)12(14(20)16-6-2)22-15(11)18-8-17-13/h8,10H,5-7H2,1-4H3,(H,16,20)(H,17,18,19)
• InChIKey: JLVIDMULISROMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-ethyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3281543
• LogD (pH = 7.4): 2.3295472
• Log P: 2.329565
• Molar Refractivity: 90.0576 cm^3
• Polarizability: 33.41562 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.7
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4