4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase ID: 692703
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2cccn2)nc(c1)C1CCC1
• InChI: InChI=1S/C17H23N5/c1-13-10-15(14-4-2-5-14)21-16(20-13)18-11-17(6-7-17)12-22-9-3-8-19-22/h3,8-10,14H,2,4-7,11-12H2,1H3,(H,18,20,21)
• InChIKey: UYMPLXFYEZWEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclobutyl-6-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• Synonyms: 4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.817658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.397748
• LogD (pH = 7.4): 2.4846632
• Log P: 2.4858947
• Molar Refractivity: 98.8602 cm^3
• Polarizability: 32.80096 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.67
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6