2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 364158
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCCO)C(C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H30N4O3/c1-11(2)15-9-22(6-5-7-23)10-16(15)21-17(24)8-14-12(3)19-13(4)20-18(14)25/h11,15-16,23H,5-10H2,1-4H3,(H,21,24)(H,19,20,25)/t15-,16+/m1/s1
• InChIKey: FCKWLNOPRAMXJU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.03037
• LogD (pH = 7.4): -2.4486034
• Log P: -1.303029
• Molar Refractivity: 97.8206 cm^3
• Polarizability: 37.493145 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -2.92
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7