1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 816780
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCN1c2c(CC1)cccc2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c24-15-7-11-23(13-15)17-5-8-19-18(21-17)20-9-12-22-10-6-14-3-1-2-4-16(14)22/h1-5,8,15,24H,6-7,9-13H2,(H,19,20,21)
• InChIKey: BXUSJLPWYHJZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(2,3-dihydroindol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729819
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87336576
• LogD (pH = 7.4): 1.9474509
• Log P: 2.1115541
• Molar Refractivity: 98.2903 cm^3
• Polarizability: 35.36514 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.09
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5