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

• ChemBase ID: 837929
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)CC
• InChI: InChI=1S/C22H28N4O3S/c1-6-26(7-2)22(27)19-14(3)18-20(24-13-25-21(18)30-19)23-11-10-15-8-9-16(28-4)17(12-15)29-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24,25)
• InChIKey: DGHDFQMJNMNXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.714179
• LogD (pH = 7.4): 3.7156994
• Log P: 3.715719
• Molar Refractivity: 122.0106 cm^3
• Polarizability: 45.418453 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -5.02
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5