N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 403893
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(ncc(CN2CC(CN3CCOCC3)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-2-5-19(6-3-1)13-23-22-24-14-21(15-25-22)18-27-8-4-7-20(17-27)16-26-9-11-28-12-10-26/h1-3,5-6,14-15,20H,4,7-13,16-18H2,(H,23,24,25)
• InChIKey: VZYJRWGWWPJZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5576924
• LogD (pH = 7.4): 0.97345185
• Log P: 2.1776326
• Molar Refractivity: 115.2622 cm^3
• Polarizability: 43.659782 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.42
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7