4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 578584
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1c(C(=O)O)cncn1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1ncncc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-10-5-11(2)20(19-10)8-15(3-4-15)7-17-13-12(14(21)22)6-16-9-18-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22)(H,16,17,18)
• InChIKey: KTDHMFOYDGVWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4662626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16064407
• LogD (pH = 7.4): -1.3179637
• Log P: 0.33836776
• Molar Refractivity: 95.0419 cm^3
• Polarizability: 30.384754 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -4.02
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6