N-tert-butyl-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 533770
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC(C)(C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-10-11-13(17-7-6-8-22-5)18-9-19-15(11)23-12(10)14(21)20-16(2,3)4/h9H,6-8H2,1-5H3,(H,20,21)(H,17,18,19)
• InChIKey: JXJKFJNOQZZNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-tert-butyl-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(tert-butyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1460137
• LogD (pH = 7.4): 2.1475592
• Log P: 2.147579
• Molar Refractivity: 95.0372 cm^3
• Polarizability: 35.250652 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: 2.73
• LOG S: -4.54
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6