N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase ID: 838770
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)NCC2CN(Cc3cnc(nc3)OC)CC2)c(cco1)C
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-4-6-24-15(12)16(22)18-7-13-3-5-21(10-13)11-14-8-19-17(23-2)20-9-14/h4,6,8-9,13H,3,5,7,10-11H2,1-2H3,(H,18,22)
• InChIKey: OFANFOIPEVXMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0671719
• LogD (pH = 7.4): 0.6100988
• Log P: 1.0277027
• Molar Refractivity: 90.7206 cm^3
• Polarizability: 34.009197 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -1.99
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6