3-[(3R,4S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 406614
• Molecular Formular: C20H33N7O2
• Molecular Mass: 403.52172
• Monoisotopic Mass: 403.26957333
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1N)NC1CC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H33N7O2/c1-25-8-10-26(11-9-25)16-6-7-27(13-14(16)2-5-19(28)29)18-12-17(22-15-3-4-15)23-20(21)24-18/h12,14-16H,2-11,13H2,1H3,(H,28,29)(H3,21,22,23,24)/t14-,16+/m1/s1
• InChIKey: COWBLOWQYAFXIJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -2.948101
• LogD (pH = 7.4): -1.7762884
• Log P: -1.7289218
• Molar Refractivity: 116.6143 cm^3
• Polarizability: 42.81977 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6483848
• H Acceptors: 9

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.37
• LOG S: -5.38
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6