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

• ChemBase ID: 866297
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1c(NC2CCN(Cc3cnccc3)CC2)ccnc1
• Canonical SMILES: n1ccc(nc1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H19N5/c1-2-13(10-16-6-1)11-20-8-4-14(5-9-20)19-15-3-7-17-12-18-15/h1-3,6-7,10,12,14H,4-5,8-9,11H2,(H,17,18,19)
• InChIKey: IGXWORJOMLVUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• Synonyms: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: 0.57

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.654419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9662201
• LogD (pH = 7.4): -0.019898364
• Log P: 0.6505779
• Molar Refractivity: 81.1364 cm^3
• Polarizability: 30.214046 Å^3
• Polar Surface Area: 53.94 Å^2