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

• ChemBase ID: 418917
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12c(non1)ccc(c2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H22N6O2/c1-24(11-13-4-5-16-17(7-13)23-26-22-16)12-14-8-19-18(20-9-14)21-10-15-3-2-6-25-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,19,20,21)
• InChIKey: TXWSAMHFEKGFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629158
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.38880154
• LogD (pH = 7.4): 1.2621136
• Log P: 1.6357812
• Molar Refractivity: 100.3489 cm^3
• Polarizability: 38.132706 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.33
• LOG S: -1.91
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7