(2S,4R)-4-amino-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 538013
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H22N6O/c1-3-16-13-17-5-9(6-18-13)7-19-8-10(14)4-11(19)12(20)15-2/h5-6,10-11H,3-4,7-8,14H2,1-2H3,(H,15,20)(H,16,17,18)/t10-,11+/m1/s1
• InChIKey: YMBCEJPJVGAWKP-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996507
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2426653
• LogD (pH = 7.4): -3.1799679
• Log P: -1.2426046
• Molar Refractivity: 79.2186 cm^3
• Polarizability: 29.792667 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.04
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5