N-ethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 621492
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H24N6/c1-3-20-19-21-11-14(12-22-19)13-25-10-6-9-17(25)18-23-15-7-4-5-8-16(15)24(18)2/h4-5,7-8,11-12,17H,3,6,9-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: PBSQXWQTVFTVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0757712
• LogD (pH = 7.4): 2.3203793
• Log P: 2.4248319
• Molar Refractivity: 101.1865 cm^3
• Polarizability: 39.053024 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.49
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5