N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 551418
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1c(nccc1c1ncccc1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H16N4O2/c1-2-7-17-16(6-1)23-12-13(24-17)11-21-18-20-10-8-15(22-18)14-5-3-4-9-19-14/h1-10,13H,11-12H2,(H,20,21,22)
• InChIKey: MGWHULAAJMAJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7748954
• LogD (pH = 7.4): 2.777145
• Log P: 2.7771738
• Molar Refractivity: 89.814 cm^3
• Polarizability: 35.483746 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.78
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4