4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 326935
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2S/c1-15-17-19(25-10-6-4-3-5-7-11-25)22-14-23-20(17)28-18(15)21(26)24(2)13-16-9-8-12-27-16/h8-9,12,14H,3-7,10-11,13H2,1-2H3
• InChIKey: YCUONKVUNPVMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(1-azocanyl)-N-(2-furylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.462629
• LogD (pH = 7.4): 4.463785
• Log P: 4.4638
• Molar Refractivity: 112.8017 cm^3
• Polarizability: 42.117825 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -5.05
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4