3,3-dimethyl-1-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 469949
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)c1cc(ccc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)19-13-27(14-20(19)25-22(28)26(4)5)12-17-10-23-21(24-11-17)18-8-6-7-16(3)9-18/h6-11,15,19-20H,12-14H2,1-5H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: QFCMGJXRZQJSOJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-4-isopropyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76160777
• LogD (pH = 7.4): 2.5416877
• Log P: 3.2788224
• Molar Refractivity: 123.7136 cm^3
• Polarizability: 43.984215 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.9
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5