5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 695971
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(C(=O)c2cnc(nc2)NC)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C17H17ClN6O/c1-19-17-20-8-10(9-21-17)16(25)24-6-2-3-14(24)15-22-12-5-4-11(18)7-13(12)23-15/h4-5,7-9,14H,2-3,6H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: AMLCYNALLULMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(5-chloro-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7091268
• LogD (pH = 7.4): 1.8035378
• Log P: 1.8049883
• Molar Refractivity: 96.6751 cm^3
• Polarizability: 36.78357 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.31
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3