N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 761463
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(nccc1c1ncccc1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: C1CCCC(CC1)(CNc1nccc(n1)c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O/c1-2-5-10-21(9-4-1,26-13-15-27-16-14-26)17-24-20-23-12-8-19(25-20)18-7-3-6-11-22-18/h3,6-8,11-12H,1-2,4-5,9-10,13-17H2,(H,23,24,25)
• InChIKey: MIBTWTMCWFTHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-{[1-(4-morpholinyl)cycloheptyl]methyl}-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0446163
• LogD (pH = 7.4): 2.7869294
• Log P: 3.370305
• Molar Refractivity: 107.6958 cm^3
• Polarizability: 42.613304 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -3.08
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5