N-(2,3-dihydro-1H-inden-1-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 766813
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC2c3c(CC2)cccc3)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCc2c1cccc2)C
• InChI: InChI=1S/C20H23N5/c1-3-12-25-13-17(14(2)24-25)19-10-11-21-20(23-19)22-18-9-8-15-6-4-5-7-16(15)18/h4-7,10-11,13,18H,3,8-9,12H2,1-2H3,(H,21,22,23)
• InChIKey: IVBNDKUYYONSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9395225
• LogD (pH = 7.4): 3.9416065
• Log P: 3.9416332
• Molar Refractivity: 112.5872 cm^3
• Polarizability: 38.987965 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -4.88
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7