3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 592111
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C19H34N6O/c1-15-13-18(20-2)22-19(21-15)25-7-6-17(16(14-25)5-4-12-26)24-10-8-23(3)9-11-24/h13,16-17,26H,4-12,14H2,1-3H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: XDWHSAIENQYIOP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9372008
• LogD (pH = 7.4): -1.0358318
• Log P: 0.84087914
• Molar Refractivity: 109.244 cm^3
• Polarizability: 40.574406 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -2.22
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6