N-(2,3-dihydroxypropyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 662915
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)C)O
• InChI: InChI=1S/C21H26N4O4S/c1-13-17-19(22-8-7-14-5-4-6-16(9-14)29-3)23-12-24-20(17)30-18(13)21(28)25(2)10-15(27)11-26/h4-6,9,12,15,26-27H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: FOKNQKRJFRPNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982556
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8377966
• LogD (pH = 7.4): 1.8393178
• Log P: 1.8393373
• Molar Refractivity: 118.305 cm^3
• Polarizability: 44.171238 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.75
• LOG S: -3.51
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 8