4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 530858
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-14-18-20(23-11-6-12-28-2)24-13-25-22(18)29-19(14)21(27)26-17-10-5-8-15-7-3-4-9-16(15)17/h3-4,7,9,13,17H,5-6,8,10-12H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: GFBLKEFUCOVRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.714741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8053215
• LogD (pH = 7.4): 3.8068657
• Log P: 3.8068855
• Molar Refractivity: 118.026 cm^3
• Polarizability: 44.01575 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.43
• LOG S: -5.96
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6