2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase ID: 388428
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(cn(nc1)CC)CN1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N6/c1-2-25-14-16(12-22-25)13-23-9-4-18(15-23)17-5-10-24(11-6-17)19-20-7-3-8-21-19/h3,7-8,12,14,17-18H,2,4-6,9-11,13,15H2,1H3
• InChIKey: IFHSQEMCWZRHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• Synonyms: 2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1571295
• LogD (pH = 7.4): 0.39143336
• Log P: 2.0911682
• Molar Refractivity: 113.0486 cm^3
• Polarizability: 38.16375 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -4.1
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4