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

• ChemBase ID: 470063
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-3-15-10-18(22-19(21-15)23-6-8-26-9-7-23)24-11-16(14-4-5-14)17(12-24)20-13(2)25/h10,14,16-17H,3-9,11-12H2,1-2H3,(H,20,25)/t16-,17+/m1/s1
• InChIKey: XDBGCRPQZYMYMN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415143
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23783882
• LogD (pH = 7.4): 1.5652072
• Log P: 1.8697224
• Molar Refractivity: 101.8559 cm^3
• Polarizability: 38.096867 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.86
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5