1-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 698926
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-10(2)12-8-21(9-13(12)19-16(23)20(3)4)15(22)11-5-6-18-14(17)7-11/h5-7,10,12-13H,8-9H2,1-4H3,(H2,17,18)(H,19,23)/t12-,13+/m0/s1
• InChIKey: UJQIERHQPDRXGW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(2-aminoisonicotinoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0069377674
• LogD (pH = 7.4): 0.11211118
• Log P: 0.11387997
• Molar Refractivity: 89.7831 cm^3
• Polarizability: 33.46446 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -1.9
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3