4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase ID: 762762
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-3-8-22-20(6-1)21-23-15-18(16-24-21)17-26-9-4-2-5-19(26)7-10-25-11-13-27-14-12-25/h1,3,6,8,15-16,19H,2,4-5,7,9-14,17H2
• InChIKey: OTVSZSOHRCLSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• Synonyms: 4-[2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.705292
• LogD (pH = 7.4): 0.55780625
• Log P: 2.1207438
• Molar Refractivity: 117.9184 cm^3
• Polarizability: 42.32138 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -2.13
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6