N-[(3R,4S)-4-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 434265
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@H](C1)NC(=O)CSC)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)COC
• InChI: InChI=1S/C16H24N4O2S/c1-22-8-12-5-15(18-10-17-12)20-6-13(11-3-4-11)14(7-20)19-16(21)9-23-2/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: SHMBBZFNEIXKBT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0280942
• LogD (pH = 7.4): 1.0401542
• Log P: 1.0403101
• Molar Refractivity: 92.7135 cm^3
• Polarizability: 35.29812 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7