N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 857192
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H19N5O2/c1-23-12-14(11-21-23)15-5-6-19-18(22-15)20-10-13-3-4-16-17(9-13)25-8-2-7-24-16/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,20,22)
• InChIKey: SLCIKNRYLINNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9575752
• LogD (pH = 7.4): 1.9597726
• Log P: 1.9598007
• Molar Refractivity: 106.9651 cm^3
• Polarizability: 36.78387 Å^3
• Polar Surface Area: 74.09 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: 2.45
• LOG S: -3.75
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4