4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 606491
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2n(ncc2)C)COC)cn1)O
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O3S/c1-9-19-12(8-26-9)14-17-6-10(16(24)21-14)15(23)20-11(7-25-3)13-4-5-18-22(13)2/h4-6,8,11H,7H2,1-3H3,(H,20,23)(H,17,21,24)
• InChIKey: BVXLJZDKIIMDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585892
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.473274
• LogD (pH = 7.4): 1.4731021
• Log P: 1.4733781
• Molar Refractivity: 117.7872 cm^3
• Polarizability: 36.30677 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.34
• LOG S: -3.53
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 6