4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 542630
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N7/c1-3-12-27-14(2)16(13-23-27)17-8-10-21-20(24-17)22-11-9-19-15-6-4-5-7-18(15)25-26-19/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,25,26)(H,21,22,24)
• InChIKey: WKVTZBCOQQDATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0710404
• LogD (pH = 7.4): 3.0758536
• Log P: 3.075915
• Molar Refractivity: 121.0533 cm^3
• Polarizability: 41.134827 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.45
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7