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

• ChemBase ID: 406449
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H26N6O2S/c1-13-10-17(14(2)32-13)19-7-8-25-23(27-19)29-20(15-5-6-15)18(11-26-29)22(31)28-9-3-4-16(12-28)21(24)30/h7-8,10-11,15-16H,3-6,9,12H2,1-2H3,(H2,24,30)
• InChIKey: BDSVTSPLQKVEJF-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}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.674326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.262971
• LogD (pH = 7.4): 3.2629776
• Log P: 3.2629778
• Molar Refractivity: 124.2776 cm^3
• Polarizability: 47.18981 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -5.34
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5