4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 831250
• Molecular Formular: C20H35N7
• Molecular Mass: 373.5388
• Monoisotopic Mass: 373.29539416
• SMILES: n1c(cc(nc1N)N1CCC(C(N2CCN(CC2)C)C)CC1)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C20H35N7/c1-16(25-13-11-24(2)12-14-25)17-5-9-27(10-6-17)19-15-18(22-20(21)23-19)26-7-3-4-8-26/h15-17H,3-14H2,1-2H3,(H2,21,22,23)
• InChIKey: OUAWPSXIAYRWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.030392
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1514952
• LogD (pH = 7.4): 0.26618937
• Log P: 2.4614973
• Molar Refractivity: 115.1319 cm^3
• Polarizability: 42.280277 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.76
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 4