6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-(propan-2-yl)pyrimidin-4-ol

• ChemBase ID: 415343
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c(N2CCC(NCc3cc4c(non4)cc3)CC2)cc(nc1C(C)C)O
• Canonical SMILES: Oc1cc(nc(n1)C(C)C)N1CCC(CC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H24N6O2/c1-12(2)19-21-17(10-18(26)22-19)25-7-5-14(6-8-25)20-11-13-3-4-15-16(9-13)24-27-23-15/h3-4,9-10,12,14,20H,5-8,11H2,1-2H3,(H,21,22,26)
• InChIKey: RTAFEIOGVHJMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-(propan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-isopropylpyrimidin-4-ol
• Synonyms: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-isopropylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3358135
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5041184
• LogD (pH = 7.4): 1.6701611
• Log P: 3.7896483
• Molar Refractivity: 104.4304 cm^3
• Polarizability: 39.81007 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.62
• LOG S: -2.26
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5