methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 432574
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(cc(o1)CN(Cc1nc(ncc1)C(C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)18-20-8-6-15(21-18)11-23(3)12-16-9-17(22-24-16)14-5-4-7-19-10-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: XZNCEPAZFGHMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9217167
• LogD (pH = 7.4): 2.6803315
• Log P: 2.7064214
• Molar Refractivity: 93.108 cm^3
• Polarizability: 36.673634 Å^3
• Polar Surface Area: 67.94 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: 0.63
• LOG S: -1.09
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6