5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 472419
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H23N5O2/c1-12-6-15(23-20-12)11-21(2)10-13-7-17-16(18-8-13)19-9-14-4-3-5-22-14/h6-8,14H,3-5,9-11H2,1-2H3,(H,17,18,19)
• InChIKey: SRFVOOUEDSALBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5527544
• LogD (pH = 7.4): 0.61720616
• Log P: 0.70167524
• Molar Refractivity: 90.1831 cm^3
• Polarizability: 33.257042 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -0.66
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 7