N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 489454
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cnc(nc1C)C1CC1)C1CCCC1
• InChI: InChI=1S/C20H25N3OS/c1-13-7-10-17(25-13)12-23(16-5-3-4-6-16)20(24)18-11-21-19(15-8-9-15)22-14(18)2/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: BDFIGAYSZMPFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3060045
• LogD (pH = 7.4): 4.306097
• Log P: 4.3060985
• Molar Refractivity: 101.1812 cm^3
• Polarizability: 38.188255 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5