4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 724441
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)C
• InChI: InChI=1S/C22H28N4O4S/c1-13(11-28-3)26-21(27)19-14(2)18-20(24-12-25-22(18)31-19)23-9-8-15-6-7-16(29-4)17(10-15)30-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,26,27)(H,23,24,25)
• InChIKey: BLOGPOFZTYBIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-methoxy-1-methylethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709218
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1464682
• LogD (pH = 7.4): 3.1480067
• Log P: 3.1480265
• Molar Refractivity: 123.079 cm^3
• Polarizability: 46.13198 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -5.42
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 7