N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 512934
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: n1c(nccc1c1ccncc1)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c1-25-19-12-16-4-2-3-15(16)11-17(19)13-23-20-22-10-7-18(24-20)14-5-8-21-9-6-14/h5-12H,2-4,13H2,1H3,(H,22,23,24)
• InChIKey: VKIZZARJJWQEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(4-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5689385
• LogD (pH = 7.4): 3.5909038
• Log P: 3.5911903
• Molar Refractivity: 99.4264 cm^3
• Polarizability: 38.343452 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.01
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5