5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 6141
• Molecular Formular: C18H13Cl2N5
• Molecular Mass: 370.23532
• Monoisotopic Mass: 369.0548008
• SMILES: c1c2n(nc1)c(cc(n2)c1cccc(c1Cl)Cl)NCc1ccncc1
• Canonical SMILES: Clc1c(Cl)cccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
• InChIKey: CVYWYUAQFJMLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 160969566; 99445002
• PubChem CID: 21066087

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8531952
• LogD (pH = 7.4): 3.9613848
• Log P: 3.9630075
• Molar Refractivity: 110.0502 cm^3
• Polarizability: 38.778275 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.92
• LOG S: -5.04
• Solubility (Water): 3.40e-03 g/l

DETAILS

DrugBank - DB08531

Drug information: experimental