4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 838767
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)CC=C
• InChI: InChI=1S/C22H24N4O2S/c1-5-11-26(12-6-2)22(27)19-15(3)18-20(24-14-25-21(18)29-19)23-13-16-9-7-8-10-17(16)28-4/h5-10,14H,1-2,11-13H2,3-4H3,(H,23,24,25)
• InChIKey: TYIOVCPMHGFTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,N-diallyl-4-[(2-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.358673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.332204
• LogD (pH = 7.4): 4.333595
• Log P: 4.333613
• Molar Refractivity: 119.6206 cm^3
• Polarizability: 44.318195 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -5.18
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8