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

• ChemBase ID: 865246
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(N1CCOCC1)(CNc1ncnc(c1)OC)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2/c1-22-16-10-15(19-12-20-16)18-11-14(13-4-2-3-5-17-13)21-6-8-23-9-7-21/h2-5,10,12,14H,6-9,11H2,1H3,(H,18,19,20)
• InChIKey: XHIBKACDGQZPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-methoxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.438677
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.93994427
• LogD (pH = 7.4): 1.1508263
• Log P: 1.1541303
• Molar Refractivity: 88.7787 cm^3
• Polarizability: 33.4376 Å^3
• Polar Surface Area: 72.4 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: 1.62
• LOG S: -0.58
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6