4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 511296
• Molecular Formular: C22H26N4O4S
• Molecular Mass: 442.53124
• Monoisotopic Mass: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC1OCCC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H26N4O4S/c1-13-17-20(23-10-14-6-4-8-16(28-2)18(14)29-3)25-12-26-22(17)31-19(13)21(27)24-11-15-7-5-9-30-15/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: MBOIXLGLQSRBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2,3-dimethoxybenzyl)amino]-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59298
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9069207
• LogD (pH = 7.4): 2.9083366
• Log P: 2.9083548
• Molar Refractivity: 121.1164 cm^3
• Polarizability: 45.485363 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.02
• LOG S: -5.08
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 6