1-amino-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 578802
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: N1(c2ncccn2)C[C@@H]([C@@H](NC(=O)C2(CC2)N)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(N)CC1)c1ncccn1)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)11-8-20(14-17-6-3-7-18-14)9-12(11)19-13(21)15(16)4-5-15/h3,6-7,10-12H,4-5,8-9,16H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
• InChIKey: YWZHRSDRUPCDLQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-[(3R,4S)-4-isopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-[(3R*,4S*)-4-isopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.799897
• LogD (pH = 7.4): -0.1392782
• Log P: 0.78712314
• Molar Refractivity: 81.2338 cm^3
• Polarizability: 31.220057 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.64
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4