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

• ChemBase ID: 566350
• Molecular Formular: C21H26N6OS
• Molecular Mass: 410.53574
• Monoisotopic Mass: 410.18888048
• SMILES: n1(c2nc(c3sccc3)c(cn2)C)c(c(cn1)C(=O)NCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H26N6OS/c1-14-10-23-21(25-19(14)18-7-5-9-29-18)27-15(2)17(12-24-27)20(28)22-11-16-6-4-8-26(3)13-16/h5,7,9-10,12,16H,4,6,8,11,13H2,1-3H3,(H,22,28)
• InChIKey: YMFYKTYQGLZGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18726274
• LogD (pH = 7.4): 1.4634055
• Log P: 2.9408264
• Molar Refractivity: 117.0204 cm^3
• Polarizability: 44.625206 Å^3
• Polar Surface Area: 75.94 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: 2.62
• LOG S: -5.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5