(2S,4R)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 465537
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: N1(c2c3c(ncn2)CCC3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1CCC2)N
• InChI: InChI=1S/C13H19N5O/c1-15-13(19)11-5-8(14)6-18(11)12-9-3-2-4-10(9)16-7-17-12/h7-8,11H,2-6,14H2,1H3,(H,15,19)/t8-,11+/m1/s1
• InChIKey: PBHHIBMBGQWTSW-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3704376
• LogD (pH = 7.4): -2.2594805
• Log P: -0.10827055
• Molar Refractivity: 72.987 cm^3
• Polarizability: 27.389324 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.25
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2