2-methyl-6-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 589729
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cnc(c3sccc3)nc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H21N5OS/c1-13-22-16(8-18(25)23-13)15-4-2-6-24(12-15)11-14-9-20-19(21-10-14)17-5-3-7-26-17/h3,5,7-10,15H,2,4,6,11-12H2,1H3,(H,22,23,25)
• InChIKey: QDMJXLLOMLNVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1711664
• LogD (pH = 7.4): 2.9119647
• Log P: 3.4677808
• Molar Refractivity: 113.3828 cm^3
• Polarizability: 39.429276 Å^3
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -1.63
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 4