5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 492559
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: c1(c2nc(ncc2C)NCCN2CC(CC2)c2ccccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-12-22-20(25-18(15)19-23-14-24-26(19)2)21-9-11-27-10-8-17(13-27)16-6-4-3-5-7-16/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,21,22,25)
• InChIKey: ROPBMFWJIHOIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40957332
• LogD (pH = 7.4): 1.1852343
• Log P: 2.7899008
• Molar Refractivity: 130.8371 cm^3
• Polarizability: 40.77694 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.52
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6