3-[(dimethylamino)methyl]-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 417891
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1C)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H30N6O2/c1-14-15(11-19-17(20-14)23-9-7-22(4)8-10-23)16(25)24-6-5-18(26,13-24)12-21(2)3/h11,26H,5-10,12-13H2,1-4H3
• InChIKey: RMJKEYATAQQWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.551796
• LogD (pH = 7.4): -2.484188
• Log P: -0.6864394
• Molar Refractivity: 103.3779 cm^3
• Polarizability: 38.613735 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.86
• LOG S: -2.42
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4