3-[benzyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]propanamide

• ChemBase ID: 535831
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN(c1nc(C)nc2c1ccs2)Cc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-12-19-16(14-8-10-23-17(14)20-12)21(9-7-15(18)22)11-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H2,18,22)
• InChIKey: OQVDVUOESWRQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]propanamide
• IUPAC Traditional name: 3-[benzyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]propanamide
• Synonyms: 3-[benzyl(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1456532
• LogD (pH = 7.4): 3.2441757
• Log P: 3.2455912
• Molar Refractivity: 92.6003 cm^3
• Polarizability: 35.120445 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.16
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6