1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-3-amine

• ChemBase ID: 553105
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H23N5O/c1-12-16(22-9-4-3-6-14(18)10-22)20-11-21-17(12)23-15-7-5-8-19-13(15)2/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
• InChIKey: WWUALCFWAVADSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-3-amine
• IUPAC Traditional name: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-3-amine
• Synonyms: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8888743
• LogD (pH = 7.4): 0.018965341
• Log P: 2.3872502
• Molar Refractivity: 91.2565 cm^3
• Polarizability: 34.48484 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -3.06
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 3