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

• ChemBase ID: 564751
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NC(C)(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-12-14(18-8-11-6-5-7-23-11)19-9-20-16(12)24-13(10)15(22)21-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: WTTASXPKPCOQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9179392
• LogD (pH = 7.4): 2.9192972
• Log P: 2.9193146
• Molar Refractivity: 96.1318 cm^3
• Polarizability: 35.493847 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: 3.13
• LOG S: -4.92
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5