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

• ChemBase ID: 410448
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CC2)Cc2cn(nc2)C)cn1)O
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cnc(nc1O)c1csc(n1)C)C1CC1
• InChI: InChI=1S/C17H18N6O2S/c1-10-20-14(9-26-10)15-18-6-13(16(24)21-15)17(25)23(12-3-4-12)8-11-5-19-22(2)7-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,18,21,24)
• InChIKey: JHJAVQBJHAAAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.577945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.327393
• LogD (pH = 7.4): 2.3271956
• Log P: 2.3274767
• Molar Refractivity: 119.3039 cm^3
• Polarizability: 36.687786 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.49
• LOG S: -2.79
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5