1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 614911
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C22H32N6O/c29-19-9-7-15-28(17-19)20-10-12-24-22(26-20)25-16-18-8-6-11-23-21(18)27-13-4-2-1-3-5-14-27/h6,8,10-12,19,29H,1-5,7,9,13-17H2,(H,24,25,26)
• InChIKey: LPRWFDBNYPJUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-(2-{[(2-azocan-1-ylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462948
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.711256
• LogD (pH = 7.4): 3.4503536
• Log P: 3.6280692
• Molar Refractivity: 119.6495 cm^3
• Polarizability: 43.747715 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.79
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5