N,N-diethyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 846512
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)CC
• InChI: InChI=1S/C24H30N4O2S/c1-4-28(5-2)23(29)20-17(3)19-21(26-16-27-22(19)31-20)25-15-24(11-13-30-14-12-24)18-9-7-6-8-10-18/h6-10,16H,4-5,11-15H2,1-3H3,(H,25,26,27)
• InChIKey: AWLVZHYZUZVHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,N-diethyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,N-diethyl-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.604225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9499962
• LogD (pH = 7.4): 3.9514995
• Log P: 3.9515188
• Molar Refractivity: 127.5032 cm^3
• Polarizability: 47.69738 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -4.52
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5