6-(azocane-1-carbonyl)-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 722457
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)N1CCCCCCC1
• InChI: InChI=1S/C20H24N4O2S/c1-14-16-18(21-12-15-8-7-11-26-15)22-13-23-19(16)27-17(14)20(25)24-9-5-3-2-4-6-10-24/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,21,22,23)
• InChIKey: AEOFDASOXTUIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azocane-1-carbonyl)-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(azocane-1-carbonyl)-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 6-(1-azocanylcarbonyl)-N-(2-furylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.827175
• LogD (pH = 7.4): 3.8285172
• Log P: 3.8285344
• Molar Refractivity: 108.5669 cm^3
• Polarizability: 40.280956 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -4.32
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4