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

• ChemBase ID: 662065
• Molecular Formular: C25H32N6OS
• Molecular Mass: 464.62618
• Monoisotopic Mass: 464.23583067
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C25H32N6OS/c1-5-29(6-2)19-10-12-30(15-19)24(32)21-14-27-31(23(21)18-7-8-18)25-26-11-9-22(28-25)20-13-16(3)33-17(20)4/h9,11,13-14,18-19H,5-8,10,12,15H2,1-4H3
• InChIKey: QKDJPSHHDDBKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1767036
• LogD (pH = 7.4): 2.5659776
• Log P: 4.5213647
• Molar Refractivity: 134.3104 cm^3
• Polarizability: 51.170567 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.12
• LOG S: -5.07
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4