N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 410863
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: Cc1c(CNc2ncnc(c2)C2CCCNC2)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-13-15-6-2-3-7-17(15)24-18(13)11-21-19-9-16(22-12-23-19)14-5-4-8-20-10-14/h2-3,6-7,9,12,14,20H,4-5,8,10-11H2,1H3,(H,21,22,23)
• InChIKey: IWCRZYFSPGFSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.462189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38257107
• LogD (pH = 7.4): 0.5961012
• Log P: 2.8248456
• Molar Refractivity: 96.4711 cm^3
• Polarizability: 37.189682 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -3.38
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4