1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 816816
• Molecular Formular: C23H25FN6O
• Molecular Mass: 420.4826032
• Monoisotopic Mass: 420.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C23H25FN6O/c1-28(2)16-10-12-29(14-16)22(31)18-13-26-30(21(18)15-7-8-15)23-25-11-9-20(27-23)17-5-3-4-6-19(17)24/h3-6,9,11,13,15-16H,7-8,10,12,14H2,1-2H3
• InChIKey: ZETSBZQELHMWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2179219
• LogD (pH = 7.4): 1.452414
• Log P: 2.878287
• Molar Refractivity: 117.8112 cm^3
• Polarizability: 44.967545 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.6
• LOG S: -3.97
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4