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

• ChemBase ID: 750409
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)NC1CC1
• InChI: InChI=1S/C21H22N4OS/c1-12-17-19(25-16-8-4-6-13-5-2-3-7-15(13)16)22-11-23-21(17)27-18(12)20(26)24-14-9-10-14/h2-3,5,7,11,14,16H,4,6,8-10H2,1H3,(H,24,26)(H,22,23,25)
• InChIKey: OERWNZDAZBICBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.25811
• LogD (pH = 7.4): 4.2594485
• Log P: 4.2594657
• Molar Refractivity: 109.3283 cm^3
• Polarizability: 40.748974 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -6.07
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4