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

• ChemBase ID: 357585
• Molecular Formular: C24H32N6O2S
• Molecular Mass: 468.61488
• Monoisotopic Mass: 468.23074529
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C24H32N6O2S/c1-6-28(7-2)18-9-11-29(14-18)23(31)20-13-26-30(22(20)15-32-5)24-25-10-8-21(27-24)19-12-16(3)33-17(19)4/h8,10,12-13,18H,6-7,9,11,14-15H2,1-5H3
• InChIKey: QFBRDGWPKYPICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34915605
• LogD (pH = 7.4): 1.7384248
• Log P: 3.693812
• Molar Refractivity: 133.4119 cm^3
• Polarizability: 50.828175 Å^3
• Polar Surface Area: 76.38 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: 2.96
• LOG S: -4.07
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4