4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 602761
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O3S/c1-11(2)7-22-19(25)17-12(3)16-18(23-9-24-20(16)28-17)21-8-13-4-5-14-15(6-13)27-10-26-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: WEJYLESRVXEVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-isobutyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6712065
• LogD (pH = 7.4): 3.6726267
• Log P: 3.6726449
• Molar Refractivity: 109.4464 cm^3
• Polarizability: 41.09359 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.74
• LOG S: -5.27
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5