5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 334234
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C)C
• InChI: InChI=1S/C22H28N6O2/c1-15-6-9-19(30-15)18-10-11-23-22(25-18)28-20(16-7-8-16)17(14-24-28)21(29)27(4)13-5-12-26(2)3/h6,9-11,14,16H,5,7-8,12-13H2,1-4H3
• InChIKey: XJJJJGSTBQJXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2165785
• LogD (pH = 7.4): 0.21486944
• Log P: 2.107151
• Molar Refractivity: 117.4342 cm^3
• Polarizability: 44.678284 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.71
• LOG S: -3.84
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7