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

• ChemBase ID: 781492
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: c1(nc(ccn1)NCC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccc(n1)NCC
• InChI: InChI=1S/C19H34N6O/c1-3-20-18-6-8-21-19(22-18)25-9-7-17(16(15-25)5-4-14-26)24-12-10-23(2)11-13-24/h6,8,16-17,26H,3-5,7,9-15H2,1-2H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: VQPYONMCTUNQFF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[4-(ethylamino)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): -3.13978
• LogD (pH = 7.4): -0.48992562
• Log P: 1.066317
• Molar Refractivity: 109.4011 cm^3
• Polarizability: 40.65209 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -2.28
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7