N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 385453
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1n(c2c(c1CNc1nc(nc(c1)C1CNCCC1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1cc(nc(n1)C)C1CCCNC1)nn2C
• InChI: InChI=1S/C20H26N6/c1-13-6-7-19-16(9-13)18(25-26(19)3)12-22-20-10-17(23-14(2)24-20)15-5-4-8-21-11-15/h6-7,9-10,15,21H,4-5,8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: BBMXCELVFRVEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.65356207
• Log P: 2.9233902
• Molar Refractivity: 117.0858 cm^3
• Polarizability: 40.652138 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.963633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5258304

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -3.19
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2