N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 819362
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H31N5/c1-2-8-19(9-3-1)14-23-22-24-15-20(16-25-22)17-27-13-5-4-10-21(27)18-26-11-6-7-12-26/h1-3,8-9,15-16,21H,4-7,10-14,17-18H2,(H,23,24,25)
• InChIKey: SLISIEBHDQOJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37277514
• LogD (pH = 7.4): 0.82573247
• Log P: 3.2017448
• Molar Refractivity: 113.3897 cm^3
• Polarizability: 42.985943 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.44
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7