2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

• ChemBase ID: 5032
• Molecular Formular: C17H16N8
• Molecular Mass: 332.36254
• Monoisotopic Mass: 332.14979255
• SMILES: n1c(nccc1Nc1[nH]nc(c1)C1CC1)Nc1cc2nc[nH]c2cc1
• Canonical SMILES: c1cc(nc(n1)Nc1ccc2c(c1)nc[nH]2)Nc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
• InChIKey: WJNBSTLIALIIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(5-cyclopropyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine
• Synonyms: N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 99443853; 160968464
• PubChem CID: 42627755

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.377362
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9337465
• LogD (pH = 7.4): 2.725869
• Log P: 2.79373
• Molar Refractivity: 93.7961 cm^3
• Polarizability: 35.82426 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -4.19
• Solubility (Water): 2.13e-02 g/l

DETAILS

DrugBank - DB07382

Drug information: experimental