3-(piperidin-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 364830
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2sccc2)ncc(CN2CC(CN3CCCCC3)(CC2)O)cn1
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)c1cccs1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c24-19(14-22-7-2-1-3-8-22)6-9-23(15-19)13-16-11-20-18(21-12-16)17-5-4-10-25-17/h4-5,10-12,24H,1-3,6-9,13-15H2
• InChIKey: UITHZWDBQGBAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-(piperidin-1-ylmethyl)-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7729678
• LogD (pH = 7.4): -0.56440747
• Log P: 1.8393059
• Molar Refractivity: 112.4756 cm^3
• Polarizability: 39.9549 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.63
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5