4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 524485
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-22-8-10-23(11-9-22)16-13-17(21-18(19)20-16)24-7-3-5-15(14-24)6-4-12-25-2/h13,15H,3-12,14H2,1-2H3,(H2,19,20,21)
• InChIKey: ZLITWFKHAAJVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[3-(3-methoxypropyl)-1-piperidinyl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02629
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4301239
• LogD (pH = 7.4): 2.105875
• Log P: 2.462642
• Molar Refractivity: 105.3985 cm^3
• Polarizability: 38.494583 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.46
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6