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

• ChemBase ID: 792792
• Molecular Formular: C21H24N6OS
• Molecular Mass: 408.51986
• Monoisotopic Mass: 408.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C21H24N6OS/c1-25(2)15-8-10-26(13-15)20(28)16-12-23-27(19(16)14-5-6-14)21-22-9-7-17(24-21)18-4-3-11-29-18/h3-4,7,9,11-12,14-15H,5-6,8,10,13H2,1-2H3
• InChIKey: QHFHZIMGNATGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({5-cyclopropyl-1-[4-(2-thienyl)-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): -0.58347577
• LogD (pH = 7.4): 1.0868602
• Log P: 2.5127332
• Molar Refractivity: 114.4847 cm^3
• Polarizability: 43.9761 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: 2.58
• LOG S: -3.95
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4