N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 586576
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNc1cc(ncn1)C1CCNCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-10-18-17(25-6-7-26-18)8-14(16)11-21-19-9-15(22-12-23-19)13-2-4-20-5-3-13/h8-10,12-13,20H,2-7,11H2,1H3,(H,21,22,23)
• InChIKey: TWVROVGSSWKVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.793772
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7967945
• LogD (pH = 7.4): -1.0390892
• Log P: 1.4318535
• Molar Refractivity: 100.2859 cm^3
• Polarizability: 37.86925 Å^3
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -2.29
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 5