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

• ChemBase ID: 671038
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: N1(C2CN(Cc3cnc(nc3)N)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N6O2/c23-22-24-11-18(12-25-22)14-27-5-1-2-19(15-27)28-8-6-26(7-9-28)13-17-3-4-20-21(10-17)30-16-29-20/h3-4,10-12,19H,1-2,5-9,13-16H2,(H2,23,24,25)
• InChIKey: BQABYQVYJGMYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4959176
• LogD (pH = 7.4): 0.18547587
• Log P: 1.5200275
• Molar Refractivity: 117.5713 cm^3
• Polarizability: 45.109825 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.93
• LOG S: -0.6
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5