1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 412961
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1ncccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1ccccn1
• InChI: InChI=1S/C15H19N5O/c21-13-6-10-20(11-13)14-5-9-18-15(19-14)17-8-4-12-3-1-2-7-16-12/h1-3,5,7,9,13,21H,4,6,8,10-11H2,(H,17,18,19)
• InChIKey: GQHDFYDWJLATPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-{2-[(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49821356
• LogD (pH = 7.4): 0.8159742
• Log P: 0.9871862
• Molar Refractivity: 83.096 cm^3
• Polarizability: 30.379221 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -0.99
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5