2-cyclopropyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 586973
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cnc(nc1)C1CC1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C1CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-10(2)13-8-20(24(3,22)23)9-14(13)19-16(21)12-6-17-15(18-7-12)11-4-5-11/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: YUGLUGPGQKLFNR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39580482
• LogD (pH = 7.4): 0.3958112
• Log P: 0.39581186
• Molar Refractivity: 90.7449 cm^3
• Polarizability: 35.4816 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.27
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4