4-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 660395
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N6O/c18-17-19-8-5-13(20-17)11-6-9-23(10-7-11)16(24)15-12-3-1-2-4-14(12)21-22-15/h1-5,8,11H,6-7,9-10H2,(H,21,22)(H2,18,19,20)
• InChIKey: OOFFXRCMWWLXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-[1-(1H-indazol-3-ylcarbonyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3046334
• LogD (pH = 7.4): 1.3068626
• Log P: 1.3075725
• Molar Refractivity: 92.2713 cm^3
• Polarizability: 34.905685 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -2.81
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2