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

• ChemBase ID: 827959
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H22N6OS/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: SCJNNDGFIYGUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[(2,1,3-benzothiadiazol-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): 0.35420486
• LogD (pH = 7.4): 2.0244231
• Log P: 2.4293876
• Molar Refractivity: 104.7545 cm^3
• Polarizability: 39.952206 Å^3
• Polar Surface Area: 76.06 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: 1.62
• LOG S: -2.28
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 7