N-[(3S,4R)-4-(4-methylphenyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 765820
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H24N4O2/c1-13-3-5-15(6-4-13)18-10-25(11-19(18)24-20(26)16-7-8-16)21(27)17-9-22-12-23-14(17)2/h3-6,9,12,16,18-19H,7-8,10-11H2,1-2H3,(H,24,26)/t18-,19+/m0/s1
• InChIKey: LFKSCNGSEGQDIL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3554856
• LogD (pH = 7.4): 1.3555076
• Log P: 1.3555079
• Molar Refractivity: 103.0976 cm^3
• Polarizability: 38.986942 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.53
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4