N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 833531
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-7-8-14-9-22(10-15(14)19-13(4)23)16-11(2)12(3)18-17(20-16)21(5)6/h14-15H,7-10H2,1-6H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: FWCFAGZVZWBRFT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8703208
• LogD (pH = 7.4): 2.1968322
• Log P: 2.522384
• Molar Refractivity: 95.0503 cm^3
• Polarizability: 35.08199 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.57
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5