5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase ID: 734257
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C18H22N4O2S/c1-11-20-15(10-25-11)16-19-8-14(17(23)21-16)18(24)22-7-6-12-4-2-3-5-13(12)9-22/h8,10,12-13H,2-7,9H2,1H3,(H,19,21,23)/t12-,13-/m0/s1
• InChIKey: WIGRZMUIJHKQBS-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6773098
• LogD (pH = 7.4): 3.6770377
• Log P: 3.6773133
• Molar Refractivity: 107.1387 cm^3
• Polarizability: 36.965897 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.5
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2