N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 556242
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H21N5OS/c1-11-6-7-17(26-11)15-10-16(24-23-15)19(25)20-9-8-18-21-12(2)13-4-3-5-14(13)22-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: RGRQVSHDWGDDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.99442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0621758
• LogD (pH = 7.4): 3.0520482
• Log P: 3.0626535
• Molar Refractivity: 102.8443 cm^3
• Polarizability: 39.24658 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.8
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5