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

• ChemBase ID: 604200
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(N2CCN(Cc3cc4c(cc3C)OCO4)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H25N5O2/c1-3-20-18-4-5-21-19(22-18)24-8-6-23(7-9-24)12-15-11-17-16(10-14(15)2)25-13-26-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: DPGWPQDDTWZURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9122661
• LogD (pH = 7.4): 2.7808893
• Log P: 2.9688566
• Molar Refractivity: 103.8236 cm^3
• Polarizability: 38.325302 Å^3
• Polar Surface Area: 62.75 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -3.31
• Polar Surface Area: 62.75 Å^2