(1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 751807
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C13H21N5O/c1-15-13-16-6-9(7-17-13)8-18(2)12(19)10-3-4-11(14)5-10/h6-7,10-11H,3-5,8,14H2,1-2H3,(H,15,16,17)/t10-,11+/m0/s1
• InChIKey: SLJSILUTCXQGLX-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4812467
• LogD (pH = 7.4): -3.0753305
• Log P: -0.45507607
• Molar Refractivity: 75.6042 cm^3
• Polarizability: 28.263784 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: -1.17
• LOG S: -1.43
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4