N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide

• ChemBase ID: 567235
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CN(C)C)C2CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CN(CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C20H31N5O/c1-13-9-17(15-5-4-6-15)23-20(21-13)25-10-16(14-7-8-14)18(11-25)22-19(26)12-24(2)3/h9,14-16,18H,4-8,10-12H2,1-3H3,(H,22,26)/t16-,18+/m1/s1
• InChIKey: VLAUHCNQSHJQQG-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• Synonyms: N~1~-[(3R*,4S*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.263034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1166111
• LogD (pH = 7.4): 1.5769078
• Log P: 1.9324192
• Molar Refractivity: 103.4331 cm^3
• Polarizability: 39.536243 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.14
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6