N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase ID: 620583
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(c2c(n[nH]1)CCC2)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C13H17N5O/c1-18(12-6-13(19-2)15-8-14-12)7-11-9-4-3-5-10(9)16-17-11/h6,8H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: XKSZBYVSRJTNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine
• Synonyms: 6-methoxy-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.662836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9516703
• LogD (pH = 7.4): 2.0183628
• Log P: 2.0192828
• Molar Refractivity: 74.876 cm^3
• Polarizability: 26.934841 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.77
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4