5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 426282
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)c2c(nc(nc2)N(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)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-14-7-9-16(10-8-14)18-12-26(13-19(18)24(3)4)20(27)17-11-22-21(25(5)6)23-15(17)2/h7-11,18-19H,12-13H2,1-6H3/t18-,19+/m0/s1
• InChIKey: QNFWCFNAJHIWTE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-N,N,4-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55158883
• LogD (pH = 7.4): 1.1927319
• Log P: 2.3593233
• Molar Refractivity: 110.6985 cm^3
• Polarizability: 41.164936 Å^3
• Polar Surface Area: 52.57 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: 2.15
• LOG S: -3.71
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4