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

• ChemBase ID: 678273
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-14-20-22(28-19-8-4-6-15-5-2-3-7-18(15)19)25-13-26-24(20)31-21(14)23(30)27-16-9-11-17(29)12-10-16/h2-3,5,7,13,16-17,19,29H,4,6,8-12H2,1H3,(H,27,30)(H,25,26,28)/t16-,17-,19?
• InChIKey: FPNSOLYXOPMFCC-JHNFVTJISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618114
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.2050977
• LogD (pH = 7.4): 4.206436
• Log P: 4.2064533
• Molar Refractivity: 124.8008 cm^3
• Polarizability: 46.897427 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.64
• LOG S: -6.27
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4