N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 660731
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c12c(non1)ccc(c2)CNC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H16N6O2/c1-9(2)19-15-17-7-11(8-18-15)14(22)16-6-10-3-4-12-13(5-10)21-23-20-12/h3-5,7-9H,6H2,1-2H3,(H,16,22)(H,17,18,19)
• InChIKey: RBPFFICJOHTOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1234114
• LogD (pH = 7.4): 1.1234934
• Log P: 1.1234947
• Molar Refractivity: 86.694 cm^3
• Polarizability: 32.1351 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.3
• LOG S: -2.59
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5