N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 511207
• Molecular Formular: C22H26N4O4S
• Molecular Mass: 442.53124
• Monoisotopic Mass: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N2CCOCC2)ccc1OC
• InChI: InChI=1S/C22H26N4O4S/c1-14-18-20(23-7-6-15-4-5-16(28-2)17(12-15)29-3)24-13-25-21(18)31-19(14)22(27)26-8-10-30-11-9-26/h4-5,12-13H,6-11H2,1-3H3,(H,23,24,25)
• InChIKey: ZWBTYSMQGJQHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-6-(4-morpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.011013
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7820656
• LogD (pH = 7.4): 2.7835832
• Log P: 2.7836025
• Molar Refractivity: 121.5879 cm^3
• Polarizability: 45.412937 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -4.48