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

• ChemBase ID: 630119
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C19H22N4O3S/c1-12-15-17(20-8-7-13-5-3-4-6-14(13)26-2)22-11-23-19(15)27-16(12)18(25)21-9-10-24/h3-6,11,24H,7-10H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: RQTOMUYBSJDNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.555911
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2444353
• LogD (pH = 7.4): 2.2459764
• Log P: 2.2459962
• Molar Refractivity: 107.4458 cm^3
• Polarizability: 39.85383 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.73
• LOG S: -4.8
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7