N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 830931
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(17-4-3-16(27-17)13-23-5-1-2-6-23)20-12-15-11-18(22-14-21-15)24-7-9-26-10-8-24/h3-4,11,14H,1-2,5-10,12-13H2,(H,20,25)
• InChIKey: HSOGECYJLYJPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-(1-pyrrolidinylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6552496
• LogD (pH = 7.4): 0.11965102
• Log P: 0.74143976
• Molar Refractivity: 102.9565 cm^3
• Polarizability: 38.188396 Å^3
• Polar Surface Area: 83.73 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: -0.43
• LOG S: -2.85
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6