4-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 823641
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: c1(nc(c2ccncc2)ccn1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Nc1nccc(n1)c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C19H21N5S/c1-3-16(13-24(11-1)14-17-4-2-12-25-17)22-19-21-10-7-18(23-19)15-5-8-20-9-6-15/h2,4-10,12,16H,1,3,11,13-14H2,(H,21,22,23)
• InChIKey: GNVPYIAVPAORLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• Synonyms: 4-(4-pyridinyl)-N-[1-(2-thienylmethyl)-3-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23013343
• LogD (pH = 7.4): 1.9925675
• Log P: 3.1382663
• Molar Refractivity: 102.2022 cm^3
• Polarizability: 39.831165 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.34
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5