5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 714371
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: s1c(ccc1C(=O)NCc1[nH]c(=O)cc(n1)C)C1N(CCC1)CCCC
• Canonical SMILES: CCCCN1CCCC1c1ccc(s1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-3-4-9-23-10-5-6-14(23)15-7-8-16(26-15)19(25)20-12-17-21-13(2)11-18(24)22-17/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: CLYKVUHUOMUGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-butylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-(1-butyl-2-pyrrolidinyl)-N-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.290267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8757482
• LogD (pH = 7.4): 0.7890406
• Log P: 1.7952764
• Molar Refractivity: 104.9443 cm^3
• Polarizability: 39.394478 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.26
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7