2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine

• ChemBase ID: 658710
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: N1(c2nc(ccn2)NCC)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H25N5/c1-4-16-14-7-8-17-15(18-14)20-9-12(11-5-6-11)13(10-20)19(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: JWCRBQCTONXNCW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• Synonyms: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-ethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8920698
• LogD (pH = 7.4): 0.09710882
• Log P: 1.9746407
• Molar Refractivity: 84.7023 cm^3
• Polarizability: 31.13827 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -2.75
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5