(3S,4R)-N,N-dimethyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 703806
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-14(2)21-23-11-18(16(4)24-21)22(27)26-12-19(20(13-26)25(5)6)17-9-7-15(3)8-10-17/h7-11,14,19-20H,12-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: QWUFHJLJYYVKQN-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34767693
• LogD (pH = 7.4): 2.122416
• Log P: 3.289513
• Molar Refractivity: 110.1497 cm^3
• Polarizability: 41.79456 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.5
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4