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

• ChemBase ID: 434252
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(N2CC(Nc3cc4c(OCO4)cc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N5O2/c17-16-18-6-5-15(20-16)21-7-1-2-12(9-21)19-11-3-4-13-14(8-11)23-10-22-13/h3-6,8,12,19H,1-2,7,9-10H2,(H2,17,18,20)
• InChIKey: VHISEYBWBJBZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.26

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.82912
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5317176
• LogD (pH = 7.4): 1.7204465
• Log P: 1.9653939
• Molar Refractivity: 89.3717 cm^3
• Polarizability: 32.513027 Å^3
• Polar Surface Area: 85.53 Å^2