N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 615367
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(N2CC(C(=O)NCC)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-3-19-17(23)14-6-8-22(11-14)15-9-12(2)20-16(21-15)13-5-4-7-18-10-13/h4-5,7,9-10,14H,3,6,8,11H2,1-2H3,(H,19,23)
• InChIKey: HAXHUIKFANBPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.370619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3075718
• LogD (pH = 7.4): 1.7606361
• Log P: 1.7709622
• Molar Refractivity: 100.4045 cm^3
• Polarizability: 34.187294 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.72
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4