4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase ID: 772335
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C21H30N6/c1-16(26-8-3-4-9-26)17-6-5-7-18(14-17)19-15-20(24-21(22)23-19)27-12-10-25(2)11-13-27/h5-7,14-16H,3-4,8-13H2,1-2H3,(H2,22,23,24)
• InChIKey: AIDSHVXCJYFIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• Synonyms: 4-(4-methylpiperazin-1-yl)-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0381494
• LogD (pH = 7.4): 0.62683177
• Log P: 3.2460613
• Molar Refractivity: 113.4276 cm^3
• Polarizability: 43.651394 Å^3
• Polar Surface Area: 61.52 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: 2.39
• LOG S: -2.9
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4