N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine

• ChemBase ID: 769076
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1[nH]c2c(c1CNc1nc(C3CCCC3)ccn1)CCC2
• Canonical SMILES: c1nc(NCc2n[nH]c3c2CCC3)nc(c1)C1CCCC1
• InChI: InChI=1S/C16H21N5/c1-2-5-11(4-1)13-8-9-17-16(19-13)18-10-15-12-6-3-7-14(12)20-21-15/h8-9,11H,1-7,10H2,(H,20,21)(H,17,18,19)
• InChIKey: SROKTPYKNFMBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8710477
• LogD (pH = 7.4): 2.8833523
• Log P: 2.8835115
• Molar Refractivity: 84.7453 cm^3
• Polarizability: 30.958023 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -3.97
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4