2,2-dimethyl-N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-yl)methyl]propanamide

• ChemBase ID: 609669
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1c(nccc1CN1CC(CNC(=O)C(C)(C)C)CC1)C(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)16-19-8-6-15(21-16)12-22-9-7-14(11-22)10-20-17(23)18(3,4)5/h6,8,13-14H,7,9-12H2,1-5H3,(H,20,23)
• InChIKey: INLOJGVOSQLUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-yl)methyl]propanamide
• IUPAC Traditional name: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0269176
• LogD (pH = 7.4): 2.5425918
• Log P: 2.7720072
• Molar Refractivity: 93.2148 cm^3
• Polarizability: 36.245983 Å^3
• Polar Surface Area: 58.12 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: 0.65
• LOG S: -2.08
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6