6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 336427
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1[nH]c(c2c1CCCC2)CCNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H26N6/c1-2-6-15-14(5-1)16(24-23-15)7-9-20-18-10-17(21-12-22-18)13-4-3-8-19-11-13/h10,12-13,19H,1-9,11H2,(H,23,24)(H,20,21,22)
• InChIKey: FJZJQFAMNJWHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-piperidin-3-yl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.168348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3687806
• LogD (pH = 7.4): -0.3871625
• Log P: 1.8426148
• Molar Refractivity: 98.2 cm^3
• Polarizability: 36.084866 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -2.22
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5