3-({[6-(4-benzylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 465940
• Molecular Formular: C25H30N4O3S2
• Molecular Mass: 498.6607
• Monoisotopic Mass: 498.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O3S2/c1-17-21-23(26-14-20-9-12-34(31,32)15-20)27-16-28-24(21)33-22(17)25(30)29-10-7-19(8-11-29)13-18-5-3-2-4-6-18/h2-6,16,19-20H,7-15H2,1H3,(H,26,27,28)
• InChIKey: KKAIALYLPBKOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-(4-benzylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[6-(4-benzylpiperidine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 6-[(4-benzyl-1-piperidinyl)carbonyl]-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.009274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9161613
• LogD (pH = 7.4): 2.9176817
• Log P: 2.9177012
• Molar Refractivity: 137.5542 cm^3
• Polarizability: 52.31579 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -6.12
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6