6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 858190
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: n1[nH]c2c(c1CCNc1nc(nc(c1)CN)C)CCCC2
• Canonical SMILES: NCc1cc(NCCc2n[nH]c3c2CCCC3)nc(n1)C
• InChI: InChI=1S/C15H22N6/c1-10-18-11(9-16)8-15(19-10)17-7-6-14-12-4-2-3-5-13(12)20-21-14/h8H,2-7,9,16H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: BPSITFJCHZTQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.169655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2750969
• LogD (pH = 7.4): 0.41108146
• Log P: 1.5111628
• Molar Refractivity: 85.7961 cm^3
• Polarizability: 31.289995 Å^3
• Polar Surface Area: 92.51 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: 1.58
• LOG S: -1.63
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5