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

• ChemBase ID: 756688
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H18N6O2S/c1-9-19-14(8-26-9)15-18-6-12(16(24)20-15)17(25)23(2)7-11-5-13(22-21-11)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,21,22)(H,18,20,24)
• InChIKey: RIXFRDPBIMIELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.582605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.575292
• LogD (pH = 7.4): 2.575138
• Log P: 2.5754168
• Molar Refractivity: 108.6976 cm^3
• Polarizability: 36.689266 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.5
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 5