5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 698308
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H23N5O/c1-9-11(6-17-15(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(16)8-20/h6,10,12-13H,4-5,7-8,16H2,1-3H3/t12-,13+/m1/s1
• InChIKey: ATSQICGOJGBWFS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.815612
• LogD (pH = 7.4): -1.810157
• Log P: 0.1643314
• Molar Refractivity: 82.8404 cm^3
• Polarizability: 30.932993 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.63
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3