4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 354557
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12c(N3CC(OCCC3)CN3CCCC3)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-10-15(2)22-18-17(14)19(21-13-20-18)24-8-5-9-25-16(12-24)11-23-6-3-4-7-23/h10,13,16H,3-9,11-12H2,1-2H3
• InChIKey: GPFZNRVEHJDLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 5,7-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.88335365
• LogD (pH = 7.4): 0.79927784
• Log P: 2.205356
• Molar Refractivity: 101.7614 cm^3
• Polarizability: 38.32555 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -1.82
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3