5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 386972
• Molecular Formular: C24H30N6OS
• Molecular Mass: 450.5996
• Monoisotopic Mass: 450.22018061
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C24H30N6OS/c1-15-11-19(16(2)32-15)21-8-9-25-24(28-21)30-22(18-6-7-18)20(13-27-30)23(31)26-12-17-5-4-10-29(3)14-17/h8-9,11,13,17-18H,4-7,10,12,14H2,1-3H3,(H,26,31)
• InChIKey: REAHBUFZPJQDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0207186
• LogD (pH = 7.4): 2.673106
• Log P: 4.1461897
• Molar Refractivity: 129.5011 cm^3
• Polarizability: 49.32936 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -6.35
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6