N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 501406
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: n1c(nccc1c1ncccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N4O2/c1-2-7-18-13(3-1)14-6-8-19-17(21-14)20-10-12-4-5-15-16(9-12)23-11-22-15/h1-9H,10-11H2,(H,19,20,21)
• InChIKey: ZKQUZQPUJNBFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.748044
• LogD (pH = 7.4): 2.7502317
• Log P: 2.7502599
• Molar Refractivity: 85.4769 cm^3
• Polarizability: 33.632973 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: 2.27
• LOG S: -3.54
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4