1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 504179
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc(c(nc1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1cnc(c(c1)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-7-13(8-18-12(11)2)9-19-16-17-5-3-15(20-16)21-6-4-14(22)10-21/h3,5,7-8,14,22H,4,6,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: PGHCKBACIPKWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45188698
• LogD (pH = 7.4): 1.1453574
• Log P: 1.3134931
• Molar Refractivity: 88.5515 cm^3
• Polarizability: 32.138668 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -1.35
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4