N-[1-(furan-2-yl)ethyl]-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 460689
• Molecular Formular: C24H23N5O2S
• Molecular Mass: 445.53672
• Monoisotopic Mass: 445.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)NC(c1ccco1)C
• InChI: InChI=1S/C24H23N5O2S/c1-14-20-22(25-10-9-16-12-26-18-7-4-3-6-17(16)18)27-13-28-24(20)32-21(14)23(30)29-15(2)19-8-5-11-31-19/h3-8,11-13,15,26H,9-10H2,1-2H3,(H,29,30)(H,25,27,28)
• InChIKey: JNKHPOMLXBAFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.392271
• LogD (pH = 7.4): 4.3938065
• Log P: 4.393826
• Molar Refractivity: 127.1991 cm^3
• Polarizability: 48.338226 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.81
• LOG S: -6.96
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7