3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid

• ChemBase ID: 849835
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(c2c(nc(n1)C)scc2)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C20H29N5O2S/c1-14-21-19(16-6-12-28-20(16)22-14)25-7-5-17(15(13-25)3-4-18(26)27)24-10-8-23(2)9-11-24/h6,12,15,17H,3-5,7-11,13H2,1-2H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: BBJRYOBPGGVKOR-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7821608
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6423653
• LogD (pH = 7.4): -0.42909038
• Log P: -0.42928883
• Molar Refractivity: 112.1665 cm^3
• Polarizability: 43.01545 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -5.0
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5