(1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine

• ChemBase ID: 662501
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(nc(cc(n1)CC)N[C@H]1C[C@H](N)CC1)N1CCOCC1
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](C2)N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H25N5O/c1-2-12-10-14(17-13-4-3-11(16)9-13)19-15(18-12)20-5-7-21-8-6-20/h10-11,13H,2-9,16H2,1H3,(H,17,18,19)/t11-,13-/m1/s1
• InChIKey: ZVQAGYCBNVYUEA-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.884804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3969202
• LogD (pH = 7.4): -1.560513
• Log P: 1.3055141
• Molar Refractivity: 85.5937 cm^3
• Polarizability: 31.758064 Å^3
• Polar Surface Area: 76.3 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: 2.09
• LOG S: -2.1
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4