1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 830329
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C17H26N6O/c1-4-8-23-13(3)15(12(2)21-23)10-19-17-18-7-5-16(20-17)22-9-6-14(24)11-22/h5,7,14,24H,4,6,8-11H2,1-3H3,(H,18,19,20)
• InChIKey: AUTFDMLLDNIEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30289146
• LogD (pH = 7.4): 1.3714234
• Log P: 1.5244958
• Molar Refractivity: 108.9929 cm^3
• Polarizability: 35.2928 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.02
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6