3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]urea

• ChemBase ID: 340855
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cncnc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cncnc1)C
• InChI: InChI=1S/C15H25N5O/c1-11(2)13-8-20(7-12-5-16-10-17-6-12)9-14(13)18-15(21)19(3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: PTOQZEPTNCIJEJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8943107
• LogD (pH = 7.4): -0.18930893
• Log P: 0.2859148
• Molar Refractivity: 83.2613 cm^3
• Polarizability: 31.93729 Å^3
• Polar Surface Area: 61.36 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: 0.31
• LOG S: -2.9
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4