5-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 709918
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O2/c1-12-2-3-15-14(8-12)17(23-22-15)18(25)19-10-13-9-16(21-11-20-13)24-4-6-26-7-5-24/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,25)(H,22,23)
• InChIKey: ZLFSLUMMHFQGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: 5-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.41204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6113183
• LogD (pH = 7.4): 1.6319101
• Log P: 1.6363313
• Molar Refractivity: 99.2887 cm^3
• Polarizability: 37.361786 Å^3
• Polar Surface Area: 96.03 Å^2