N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 573704
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(nccc1c1ccncc1)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C(c1ccccn1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-2-7-22-18(3-1)19(26-11-13-27-14-12-26)15-24-20-23-10-6-17(25-20)16-4-8-21-9-5-16/h1-10,19H,11-15H2,(H,23,24,25)
• InChIKey: JIFNMGVTBIWFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806914
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.377945
• LogD (pH = 7.4): 1.6132036
• Log P: 1.6170758
• Molar Refractivity: 104.2418 cm^3
• Polarizability: 40.971375 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.45
• LOG S: -0.18
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6