4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 716750
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H23N5O2/c1-13-7-9-14(10-8-13)19-22-11-16(20(27)23-19)21(28)26(2)12-18-15-5-3-4-6-17(15)24-25-18/h7-11H,3-6,12H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: OTSNXGRPELWGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.434962
• LogD (pH = 7.4): 4.434902
• Log P: 4.435077
• Molar Refractivity: 119.6323 cm^3
• Polarizability: 40.587463 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.14
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4