N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 533411
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(c2c(n[nH]1)CCC2)CN(c1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H20N6/c1-12-9-17(21-18(20-12)13-5-4-8-19-10-13)24(2)11-16-14-6-3-7-15(14)22-23-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,22,23)
• InChIKey: BTJQZKFXTLQBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.662837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.528467
• LogD (pH = 7.4): 2.9715328
• Log P: 2.981481
• Molar Refractivity: 105.945 cm^3
• Polarizability: 35.537773 Å^3
• Polar Surface Area: 70.59 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: 2.24
• LOG S: -3.45
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4