N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 471822
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(nc(nc2c1cccn2)C)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nc(NCC2COc3c(O2)cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C17H16N4O2/c1-11-20-16-13(5-4-8-18-16)17(21-11)19-9-12-10-22-14-6-2-3-7-15(14)23-12/h2-8,12H,9-10H2,1H3,(H,18,19,20,21)
• InChIKey: ZIMCMMCTUOVKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.34457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5691133
• LogD (pH = 7.4): 2.5691824
• Log P: 2.569183
• Molar Refractivity: 88.0647 cm^3
• Polarizability: 33.129692 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.93
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3