N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 784421
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(c2nc(ncc2C)NCC2CN(CC2)CCOC)cn(nc1)C
• Canonical SMILES: COCCN1CCC(C1)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-13-8-18-17(21-16(13)15-10-20-22(2)12-15)19-9-14-4-5-23(11-14)6-7-24-3/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,18,19,21)
• InChIKey: PJGPHOYPGLWBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.912328
• LogD (pH = 7.4): -0.25822872
• Log P: 1.2130761
• Molar Refractivity: 108.1837 cm^3
• Polarizability: 37.19029 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -1.69
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7