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

• ChemBase ID: 794015
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C21H26N4O3S/c1-6-25(7-2)21(26)18-13(3)16-19(23-12-24-20(16)29-18)22-11-14-9-8-10-15(27-4)17(14)28-5/h8-10,12H,6-7,11H2,1-5H3,(H,22,23,24)
• InChIKey: VDCMNFXPORAPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N,N-diethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N,N-diethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2,3-dimethoxybenzyl)amino]-N,N-diethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.353432
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4256427
• LogD (pH = 7.4): 3.4270399
• Log P: 3.4270577
• Molar Refractivity: 117.2556 cm^3
• Polarizability: 43.65431 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.41
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4