4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase ID: 467026
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H21N7/c1-9-10(2)19-15(17)21-13(9)22-7-4-11(5-8-22)12-3-6-18-14(16)20-12/h3,6,11H,4-5,7-8H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
• InChIKey: YTCXLVGIJIRUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• Synonyms: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.716724
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.22763862
• LogD (pH = 7.4): 1.0467304
• Log P: 1.5743105
• Molar Refractivity: 89.4419 cm^3
• Polarizability: 31.700142 Å^3
• Polar Surface Area: 106.84 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: 1.3
• LOG S: -3.12
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 2