5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 626864
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O3/c1-14-16(11-21-20(22-14)23(2)3)19(26)25-8-6-24(7-9-25)12-15-4-5-17-18(10-15)28-13-27-17/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: XTDHRGYEDMVITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8169408
• LogD (pH = 7.4): 1.4425383
• Log P: 1.460754
• Molar Refractivity: 106.9898 cm^3
• Polarizability: 40.047127 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.6
• LOG S: -3.36
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4