4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 767411
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H19ClN4O2/c18-13-8-16-15(23-10-24-16)7-12(13)9-22-5-2-11(3-6-22)14-1-4-20-17(19)21-14/h1,4,7-8,11H,2-3,5-6,9-10H2,(H2,19,20,21)
• InChIKey: INTWESMEHAWYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5523116
• LogD (pH = 7.4): 2.160865
• Log P: 2.4693427
• Molar Refractivity: 92.8708 cm^3
• Polarizability: 35.398365 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -2.42
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3