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

• ChemBase ID: 417199
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21N5S/c1-3-15(13-20-8-1)18-5-9-21-19(23-18)22-16-6-10-24(11-7-16)14-17-4-2-12-25-17/h1-5,8-9,12-13,16H,6-7,10-11,14H2,(H,21,22,23)
• InChIKey: IKQBUAUEEUVTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15044567
• LogD (pH = 7.4): 1.6370094
• Log P: 2.6808634
• Molar Refractivity: 102.423 cm^3
• Polarizability: 39.8334 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