5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 321571
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)CC
• InChI: InChI=1S/C22H28N6O2/c1-4-27(5-2)13-12-23-21(29)17-14-25-28(20(17)16-7-8-16)22-24-11-10-18(26-22)19-9-6-15(3)30-19/h6,9-11,14,16H,4-5,7-8,12-13H2,1-3H3,(H,23,29)
• InChIKey: PUBIQDASNGGNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6843086
• LogD (pH = 7.4): 0.889039
• Log P: 2.537131
• Molar Refractivity: 117.1693 cm^3
• Polarizability: 44.67839 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.1
• LOG S: -5.35
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6