N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 488060
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N(Cc2nc3c(nc2)cccc3)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H23N7/c1-4-11-28-14-17(15(2)26-28)18-9-10-22-21(25-18)27(3)13-16-12-23-19-7-5-6-8-20(19)24-16/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: FFHYNIJOGDEYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-4-(3-methyl-1-propylpyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine
• Synonyms: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-quinoxalinylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4383383
• LogD (pH = 7.4): 3.4399586
• Log P: 3.439979
• Molar Refractivity: 120.1114 cm^3
• Polarizability: 43.693092 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -4.43
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6